6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide

C167H171ClF4N36O12S2 — CID 158119626

About 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide

6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide (PubChem CID 158119626) has the molecular formula C167H171ClF4N36O12S2 and a molecular weight of 3050.02 g/mol. Its IUPAC name is 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide
• PubChem CID: 158119626
• Molecular Formula: C167H171ClF4N36O12S2
• Molecular Weight: 3050.02 g/mol
• Exact Mass: 3047.29
• IUPAC Name: 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide
• SMILES: CC(=O)N1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CC(C)n1c(=O)c(-c2cnc(-c3ccoc3)nc2)cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc21.Cc1cc(-c2cocn2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCOC2)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(-c2cnccn2)c1.O=c1c(-c2ccc(-c3ccncc3)cc2F)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC1CCOCC1
• InChI: InChI=1S/C40H42F3N7O2.C35H35FN6O2.C32H35N9O3S.C31H30ClN7O3.C29H29N7O2S/c1-26(51)49-21-8-7-15-36(49)33-13-5-4-12-32(33)34-22-28-23-45-39(46-29-16-18-30(19-17-29)48(2)31-11-9-20-44-24-31)47-37(28)50(38(34)52)25-27-10-3-6-14-35(27)40(41,42)43;36-32-20-27(26-9-15-38-16-10-26)3-6-30(32)31-19-28-21-39-35(40-29-4-1-24(2-5-29)25-7-13-37-14-8-25)41-33(28)42(34(31)43)22-23-11-17-44-18-12-23;1-22-4-9-26(27(18-22)29-21-34-10-11-35-29)28-19-23-20-36-32(37-24-5-7-25(8-6-24)40-14-12-33-13-15-40)38-30(23)41(31(28)42)17-16-39(2)45(3,43)44;1-19-12-20(27-17-42-18-35-27)2-4-24(19)25-13-21-15-34-31(37-29(21)39(30(25)40)23-6-11-41-16-23)36-22-3-5-28(26(32)14-22)38-9-7-33-8-10-38;1-18(2)36-27-21(12-24(28(36)37)22-14-30-26(31-15-22)20-8-10-38-17-20)13-32-29(34-27)33-23-6-4-19(5-7-23)25-16-35(3)9-11-39-25/h3-6,10,12-14,16-19,22-23,31,36,44H,7-9,11,15,20-21,24-25H2,1-2H3,(H,45,46,47);1-6,9-10,15-16,19-21,23,25,37H,7-8,11-14,17-18,22H2,(H,39,40,41);4-11,18-21,33H,12-17H2,1-3H3,(H,36,37,38);2-5,12-15,17-18,23,33H,6-11,16H2,1H3,(H,34,36,37);4-8,10,12-15,17-18,25H,9,11,16H2,1-3H3,(H,32,33,34)
• InChIKey: FRLFWXSVTOLQOO-UHFFFAOYSA-N
• XLogP: 27.84
• TPSA: 539.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 47
• Rotatable Bonds: 36
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3050.02
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The IUPAC name of 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide (CID 158119626) is 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide.

What is the SMILES notation for 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The canonical SMILES for 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide is CC(=O)N1CCCCC1c1ccccc1-c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.CC(C)n1c(=O)c(-c2cnc(-c3ccoc3)nc2)cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc21.Cc1cc(-c2cocn2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCOC2)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(-c2cnccn2)c1.O=c1c(-c2ccc(-c3ccncc3)cc2F)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1CC1CCOCC1.

What is the InChIKey of 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

The InChIKey is FRLFWXSVTOLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N7O2.C35H35FN6O2.C32H35N9O3S.C31H30ClN7O3.C29H29N7O2S/c1-26(51)49-21-8-7-15-36(49)33-13-5-4-12-32(33)34-22-28-23-45-39(46-29-16-18-30(19-17-29)48(2)31-11-9-20-44-24-31)47-37(28)50(38(34)52)25-27-10-3-6-14-35(27)40(41,42)43;36-32-20-27(26-9-15-38-16-10-26)3-6-30(32)31-19-28-21-39-35(40-29-4-1-24(2-5-29)25-7-13-37-14-8-25)41-33(28)42(34(31)43)22-23-11-17-44-18-12-23;1-22-4-9-26(27(18-22)29-21-34-10-11-35-29)28-19-23-20-36-32(37-24-5-7-25(8-6-24)40-14-12-33-13-15-40)38-30(23)41(31(28)42)17-16-39(2)45(3,43)44;1-19-12-20(27-17-42-18-35-27)2-4-24(19)25-13-21-15-34-31(37-29(21)39(30(25)40)23-6-11-41-16-23)36-22-3-5-28(26(32)14-22)38-9-7-33-8-10-38;1-18(2)36-27-21(12-24(28(36)37)22-14-30-26(31-15-22)20-8-10-38-17-20)13-32-29(34-27)33-23-6-4-19(5-7-23)25-16-35(3)9-11-39-25/h3-6,10,12-14,16-19,22-23,31,36,44H,7-9,11,15,20-21,24-25H2,1-2H3,(H,45,46,47);1-6,9-10,15-16,19-21,23,25,37H,7-8,11-14,17-18,22H2,(H,39,40,41);4-11,18-21,33H,12-17H2,1-3H3,(H,36,37,38);2-5,12-15,17-18,23,33H,6-11,16H2,1H3,(H,34,36,37);4-8,10,12-15,17-18,25H,9,11,16H2,1-3H3,(H,32,33,34).

What are the key properties of 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide?

6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide has a molecular weight of 3050.02 g/mol, XLogP of 27.84, 36 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1-acetylpiperidin-2-yl)phenyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(1,3-oxazol-4-yl)phenyl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-pyridin-4-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(furan-3-yl)pyrimidin-5-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-(4-methyl-2-pyrazin-2-ylphenyl)-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 158119626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).