3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine

C55H40BrF6N11O2 — CID 164981657

IUPAC3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Nc1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C28H20F3N5O.C15H11BrF3NO.C12H9N5/c1-17-9-10-19(24(37)14-18-5-2-7-21(13-18)28(29,30)31)15-23(17)34-27-22-8-4-12-33-26(22)35-25(36-27)20-6-3-11-32-16-20;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;13-10-9-4-2-6-15-12(9)17-11(16-10)8-3-1-5-14-7-8/h2-13,15-16H,14H2,1H3,(H,33,34,35,36);2-8H,1H3,(H,20,21);1-7H,(H2,13,15,16,17)
InChIKeyFOSHPWCJBKWREY-UHFFFAOYSA-N
MW1080.89 g/mol
LogP13.28
Rot. Bonds9

About 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine

3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164981657) has the molecular formula C55H40BrF6N11O2 and a molecular weight of 1080.89 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID164981657
Molecular FormulaC55H40BrF6N11O2
Molecular Weight1080.89 g/mol
Exact Mass1079.25
IUPAC Name3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Nc1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C28H20F3N5O.C15H11BrF3NO.C12H9N5/c1-17-9-10-19(24(37)14-18-5-2-7-21(13-18)28(29,30)31)15-23(17)34-27-22-8-4-12-33-26(22)35-25(36-27)20-6-3-11-32-16-20;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;13-10-9-4-2-6-15-12(9)17-11(16-10)8-3-1-5-14-7-8/h2-13,15-16H,14H2,1H3,(H,33,34,35,36);2-8H,1H3,(H,20,21);1-7H,(H2,13,15,16,17)
InChIKeyFOSHPWCJBKWREY-UHFFFAOYSA-N
XLogP13.28
TPSA187.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.89
LogP ≤ 513.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
CID 138857896
N-[[4-(1,1-difluoropropyl)phenyl]methyl]-3-[[6-[ethyl(propyl)amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide;4-methyl-N-[3-(methylamino)phenyl]-3-[(6-piperidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]benzamide
CID 143951899
N-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157169763
N-[3-(7-bromo-2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-(2-ethyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157775711
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158873444
N-[3-(2,7-diethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-(7-ethenyl-2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158973678
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 159800070
N-[3-(2,7-diethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[7-ethenyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 159923369
N-[3-(7-bromo-2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-(7-cyano-2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 160375110
N-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 160758118
6-bromo-N-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-amine;2-(3,4-dimethylphenyl)-1-(2-methyl-4-pyridinyl)ethanone;N-[3-[2-ethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 161245169
N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
CID 161411118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine (CID 164981657) is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Nc1nc(-c2cccnc2)nc2ncccc12.
What is the InChIKey of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is FOSHPWCJBKWREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O.C15H11BrF3NO.C12H9N5/c1-17-9-10-19(24(37)14-18-5-2-7-21(13-18)28(29,30)31)15-23(17)34-27-22-8-4-12-33-26(22)35-25(36-27)20-6-3-11-32-16-20;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;13-10-9-4-2-6-15-12(9)17-11(16-10)8-3-1-5-14-7-8/h2-13,15-16H,14H2,1H3,(H,33,34,35,36);2-8H,1H3,(H,20,21);1-7H,(H2,13,15,16,17).
What are the key properties of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine?
3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 1080.89 g/mol, XLogP of 13.28, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).