Day: November 21, 2022

Girault, Gisel published the artcileAmino derivatives of several nitrogen-containing heterocycles. II. Preparation, UV absorption, and ionization constants, HPLC of Formula: 31401-45-3, the publication is Bulletin de la Societe Chimique de France (1972), 2787-98, database is CAplus.

Uv spectral data are given ionization constants are determined for pyridines and pyrimidines containing an NH2, NHMe, or NMe2 group, 4-amino-, 4-methylamino-, and 4-dimethylaminoquinoline (I), and the corresponding 9-aminated acridines. Steric inhibition of conjugation is observed for I and 9-dimethylaminoacridine but not for 9-methylaminoacridine.

Bulletin de la Societe Chimique de France published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, HPLC of Formula: 31401-45-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Beaufils, Florent published the artcile5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology, Recommanded Product: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine, the publication is Journal of Medicinal Chemistry (2017), 60(17), 7524-7538, database is CAplus and MEDLINE.

Phosphoinositide 3-kinase (PI3K) is deregulated in a wide variety of human tumors and triggers activation of protein kinase B (PKB/Akt) and mammalian target of rapamycin (mTOR). Here we describe the preclin. characterization of compound 1 (PQR309, bimiralisib), a potent 4,6-dimorpholino-1,3,5-triazine-based pan-class I PI3K inhibitor, which targets mTOR kinase in a balanced fashion at higher concentrations No off-target interactions were detected for 1 in a wide panel of protein kinase, enzyme, and receptor ligand assays. Moreover, 1 did not bind tubulin, which was observed for the structurally related 4 (BKM120, buparlisib). Compound 1 is orally available, crosses the blood-brain barrier, and displayed favorable pharmacokinetic parameters in mice, rats, and dogs. Compound 1 demonstrated efficiency in inhibiting proliferation in tumor cell lines and a rat xenograft model. This, together with the compound’s safety profile, identifies 1 as a clin. candidate with a broad application range in oncol., including treatment of brain tumors or CNS metastasis. Compound 1 is currently in phase II clin. trials for advanced solid tumors and refractory lymphoma.

Journal of Medicinal Chemistry published new progress about 944401-58-5. 944401-58-5 belongs to pyrimidines, auxiliary class Trifluoromethyl,Pyrimidine,Fluoride,Boronic acid and ester,Amine,Boronate Esters,Boronic acid and ester,, name is 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine, and the molecular formula is C11H15BF3N3O2, Recommanded Product: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Hennemann, Matthias published the artcileA QSPR-approach to the estimation of the pK_HB of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors, Application of N,N-Dimethylpyrimidin-4-amine, the publication is Journal of Molecular Modeling [online computer file] (2002), 8(4), 95-101, database is CAplus and MEDLINE.

Descriptors derived from semiempirical (AM1) MO calculations have been used to construct a quant. structure-property relationship (QSPR) for the thermodn. hydrogen-bond basicity, pK_HB, of a series of six-membered aromatic nitrogen-heterocycles. The resulting model uses four-descriptors (the Coulson charge on the nitrogen atom, the energy of the localized nitrogen lone-pair orbital, the p-orbital contribution to this MO and an accessibility angle). The model gives r²_ev=0.95 for 51 compounds with a standard deviation between calculation and experiment of 0.13 log units.

Journal of Molecular Modeling [online computer file] published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Application of N,N-Dimethylpyrimidin-4-amine.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Kwong, Cecil D. published the artcileNovel substituted pyrimidines as HCV replication (replicase) inhibitors, Computed Properties of 56-05-3, the publication is Bioorganic & Medicinal Chemistry Letters (2012), 22(2), 1160-1164, database is CAplus and MEDLINE.

(Pyrimidinylamino)dihydroxycyclopentanemethanols I [R = Ph, 2-ClC₆H₄, 3-ClC₆H₄, 4-ClC₆H₄, 2-FC₆H₄, 3-FC₆H₄, 4-FC₆H₄, 3-NCC₆H₄, 4-NCC₆H₄, 3-O₂NC₆H₄, 4-O₂NC₆H₄, 4-MeC₆H₄, 2-MeOC₆H₄, 3-MeOC₆H₄, 4-MeOC₆H₄, 3,4-(MeO)₂C₆H₃, 4-F₃CC₆H₄, 2-pyridinyl, 3-pyridinyl, 4-pyridinyl, 2-(MeO₂C)C₆H₄, 2-(EtO₂C)C₆H₄, 2-(Me₂CHO₂C)C₆H₄, 2-(H₂NCO)C₆H₄, 4-(H₂NCO)C₆H₄, 2-(EtNHCO)C₆H₄, 2-(MeSO₂)C₆H₄, 4-(MeSO₂)C₆H₄, 2-(H₂NSO₂)C₆H₄, 2-thiazolyl, 2-thienyl, 3-thienyl, 2-imidazolyl, 2-methoxycarbonyl-3-pyridinyl, 2-(ethoxycarbonyl)-3-pyridinyl, 2-methyl-3-pyridinyl, 4-methyl-3-pyridinyl, 2,4-dimethyl-3-pyridinyl, 4-methoxy-3-pyridinyl, 4-ethoxy-3-pyridinyl, 4-methoxy-2-methyl-3-pyridinyl, 4-ethoxy-2-methyl-3-pyridinyl; X = N:N, CH:CH, CH₂CH₂, 1,2-cyclopropanediyl, CC] are prepared as carbanucleoside analogs for use as inhibitors of hepatitis C virus replication; their inhibition of hepatitis C virus replication and their cytotoxicities were determined I [R = 2-(EtO₂C)C₆H₄, 3-thienyl; X = CC] had acceptable replicon potency, selectivity and in vivo oral pharmacokinetics in rats.

Bioorganic & Medicinal Chemistry Letters published new progress about 56-05-3. 56-05-3 belongs to pyrimidines, auxiliary class Pyrimidine,Chloride,Amine,API, name is 2-Amino-4,6-dichloropyrimidine, and the molecular formula is C4H3Cl2N3, Computed Properties of 56-05-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Chouikhi, Dalila published the artcileExpanding the Scope of PNA-Encoded Synthesis (PES): Mtt-Protected PNA Fully Orthogonal to Fmoc Chemistry and a Broad Array of Robust Diversity-Generating Reactions, Recommanded Product: 2-(4-((tert-Butoxycarbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetic acid, the publication is Chemistry – A European Journal (2012), 18(40), 12698-12704, database is CAplus and MEDLINE.

Nucleic acid-encoded libraries are emerging as an attractive and highly miniaturized format for the rapid identification of protein ligands. An important criterion in the synthesis of nucleic acid encoded libraries is the scope of reactions that can be used to introduce mol. diversity and devise divergent pathways for diversity-oriented synthesis (DOS). To date, the protecting group strategies that have been used in peptide nucleic acid (PNA) encoded synthesis (PES) have limited the choice of reactions used in the library synthesis to just a few prototypes. Herein, the describe the preparation of PNA monomers with a protecting group combination (Mtt/Boc) that is orthogonal to Fmoc-based synthesis and compatible with a large palette of reactions that have been productively used in DOS (palladium cross-couplings, metathesis, reductive amination, amidation, heterocycle formation, nucleophilic addition, conjugate additions, Pictet-Spengler cyclization). The authors incorporate γ-modifications in the PNA backbone that are known to enhance hybridization and solubility The authors demonstrate the robustness of this strategy with a PNA library synthesis that is characterized by MALDI MS anal. at every step.

Chemistry – A European Journal published new progress about 172405-16-2. 172405-16-2 belongs to pyrimidines, auxiliary class Pyrimidine,Carboxylic acid,Amine,Amide, name is 2-(4-((tert-Butoxycarbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetic acid, and the molecular formula is C11H15N3O5, Recommanded Product: 2-(4-((tert-Butoxycarbonyl)amino)-2-oxopyrimidin-1(2H)-yl)acetic acid.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Yang, Tianming published the artcileA methylation-switchable conformational probe for the sensitive and selective detection of RNA demethylase activity, SDS of cas: 608-34-4, the publication is Chemical Communications (Cambridge, United Kingdom) (2016), 52(36), 6181-6184, database is CAplus and MEDLINE.

We describe a novel methylation-sensitive nucleic acid (RNA) probe which switches conformation according to its methylation status. When combined with a differential scanning fluorimetry technique, it enables highly sensitive and selective detection of demethylase activity at a single methylated-base level. The approach is highly versatile and may be adapted to a broad range of RNA demethylases.

Chemical Communications (Cambridge, United Kingdom) published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C21H20BrNO4S, SDS of cas: 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Riand, Jacques published the artcileProton and carbon-13 nmr study of substituted pyrimidines. IV. Hindered rotation of N,N-dimethylamino-4-pyrimidines in the monoproton state, Product Details of C6H9N3, the publication is Canadian Journal of Chemistry (1980), 58(5), 466-71, database is CAplus.

The free energy of activation for hindered rotation about the C-N exocyclic bond in some N,N-dimethylaminopyrimidine hydrochlorides was determined by ¹H and ¹³C NMR. Monoprotonation of N,N-dimethylaminopyrimidines induces a large increase in the free energy of activation. This increase is larger for the 4-dimethylamino group than for the 2-dimethylamino group due to the predominance of the monoprotonated (N-1 H) form.

Canadian Journal of Chemistry published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Product Details of C6H9N3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Riand, Jacques published the artcileProton and carbon-13 nuclear magnetic resonance studies of substituted pyrimidines. Part 3. Hindered internal rotation in some 4-(NN-dimethylamino)pyrimidines, Application In Synthesis of 31401-45-3, the publication is Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) (1979), 1248-52, database is CAplus.

The free energy of activation for internal rotation about the C-N exocyclic bond of substituted 4-(N,N-dimethylamino)pyrimidines was determined using ¹H and ¹³C NMR line-shape anal. Substituent effects on the rotational barrier of the NMe₂ group were evaluated. The rotational barrier is higher for a NMe₂ group in the 4-position than for one in the 2 position. There is a linear correlation between the free energies of activation and ¹J(C,H) coupling constants for the 4-NMe₂ group.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999) published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C6H9N3, Application In Synthesis of 31401-45-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Meng, Qing published the artcileDesign, synthesis and evaluation of novel HIV-1 NNRTIs with dual structural conformations targeting the entrance channel of the NNRTI binding pocket, Computed Properties of 56-05-3, the publication is European Journal of Medicinal Chemistry (2016), 53-62, database is CAplus and MEDLINE.

On the basis of structure-based bioisosteric replacement and mol. hybridization strategy, a series of novel dual structural-conformation inhibitors targeting the “entrance channel” of HIV-1 NNRTIs binding pocket (NNIBP) were designed and synthesized. All of the new compounds were evaluated for their anti-HIV activities in MT-4 cells using the MTT method. Five compounds exhibited moderate to excellent potencies inhibiting wild-type (weight) HIV-1 replication with EC₅₀ values ranging from 31.36 μM to 0.11 μM. Among them, compound I was identified as the most potent inhibitor with EC₅₀ values of 0.11 μM and 2.18 μM against weight and K103N/Y181C double mutant HIV-1 strain (RES056), resp. In addition, preliminary structure-activity relationships (SARs) and mol. simulation studies were discussed, which may provide valuable insights for further optimization.

European Journal of Medicinal Chemistry published new progress about 56-05-3. 56-05-3 belongs to pyrimidines, auxiliary class Pyrimidine,Chloride,Amine,API, name is 2-Amino-4,6-dichloropyrimidine, and the molecular formula is C4H3Cl2N3, Computed Properties of 56-05-3.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia

Zhang, C. F. published the artcileDensity functional theory studies of methylated uracil: geometries and energies, HPLC of Formula: 608-34-4, the publication is Chemical Physics (2000), 256(3), 275-287, database is CAplus.

D. functional theory studies on the geometries and energies of the methylated derivatives of uracil yield two stable conformations, α and β, for each single-methylated uracil. They are different in the spatial orientation of the substituting Me group and the mol. total energy. Analyzing the calculated structural parameters, we also found an elongation effect in the methylated uracil, which contributes to the increase of dipole moment and mol. size of mols. such as the methylated derivatives of nucleic acid bases.

Chemical Physics published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C3H9ClOS, HPLC of Formula: 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia