6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C121H122ClF4N29O7S — CID 159865203

About 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159865203) has the molecular formula C121H122ClF4N29O7S and a molecular weight of 2238.01 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159865203
• Molecular Formula: C121H122ClF4N29O7S
• Molecular Weight: 2238.01 g/mol
• Exact Mass: 2235.94
• IUPAC Name: 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cncn2C2=CCCC2)c1=O.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccoc2-c2nccs2)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3ccnn3C3CCOCC3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1nccn1C1CC1
• InChI: InChI=1S/C34H34ClF3N8O2.C34H36FN7O3S.C29H27N7O.C24H25N7O/c1-21-2-4-26(29(35)16-21)27-17-22-19-40-33(42-23-3-5-30(28(18-23)34(36,37)38)44-12-10-39-11-13-44)43-31(22)45(32(27)47)20-25-6-9-41-46(25)24-7-14-48-15-8-24;1-20-17-41(18-21(2)38-20)29-5-4-26(15-28(29)35)39-34-37-16-25-14-27(22(3)23-6-10-44-11-7-23)33(43)42(31(25)40-34)19-24-8-12-45-30(24)32-36-9-13-46-32;1-2-20-15-23-16-32-29(33-24-9-7-21(8-10-24)22-11-13-30-14-12-22)34-27(23)35(28(20)37)18-26-17-31-19-36(26)25-5-3-4-6-25;32-22-8-3-18-14-27-24(28-19-4-1-16(2-5-19)17-9-10-25-13-17)29-23(18)31(22)15-21-26-11-12-30(21)20-6-7-20/h2-6,9,16-19,24,39H,7-8,10-15,20H2,1H3,(H,40,42,43);4-5,8-9,12-16,20-21,23,38H,3,6-7,10-11,17-19H2,1-2H3,(H,37,39,40);1,5,7-11,15-17,19,30H,3-4,6,12-14,18H2,(H,32,33,34);1-5,8,11-12,14,17,20,25H,6-7,9-10,13,15H2,(H,27,28,29)/t;20-,21+
• InChIKey: NRQJVOHXWJATLS-XYKBZOOISA-N
• XLogP: 19.61
• TPSA: 391.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.01
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159865203) is 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cncn2C2=CCCC2)c1=O.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccoc2-c2nccs2)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3ccnn3C3CCOCC3)c2=O)c(Cl)c1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1nccn1C1CC1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NRQJVOHXWJATLS-XYKBZOOISA-N. The full InChI is InChI=1S/C34H34ClF3N8O2.C34H36FN7O3S.C29H27N7O.C24H25N7O/c1-21-2-4-26(29(35)16-21)27-17-22-19-40-33(42-23-3-5-30(28(18-23)34(36,37)38)44-12-10-39-11-13-44)43-31(22)45(32(27)47)20-25-6-9-41-46(25)24-7-14-48-15-8-24;1-20-17-41(18-21(2)38-20)29-5-4-26(15-28(29)35)39-34-37-16-25-14-27(22(3)23-6-10-44-11-7-23)33(43)42(31(25)40-34)19-24-8-12-45-30(24)32-36-9-13-46-32;1-2-20-15-23-16-32-29(33-24-9-7-21(8-10-24)22-11-13-30-14-12-22)34-27(23)35(28(20)37)18-26-17-31-19-36(26)25-5-3-4-6-25;32-22-8-3-18-14-27-24(28-19-4-1-16(2-5-19)17-9-10-25-13-17)29-23(18)31(22)15-21-26-11-12-30(21)20-6-7-20/h2-6,9,16-19,24,39H,7-8,10-15,20H2,1H3,(H,40,42,43);4-5,8-9,12-16,20-21,23,38H,3,6-7,10-11,17-19H2,1-2H3,(H,37,39,40);1,5,7-11,15-17,19,30H,3-4,6,12-14,18H2,(H,32,33,34);1-5,8,11-12,14,17,20,25H,6-7,9-10,13,15H2,(H,27,28,29)/t;20-,21+;;.

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2238.01 g/mol, XLogP of 19.61, 27 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(cyclopenten-1-yl)imidazol-4-yl]methyl]-6-ethynyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopropylimidazol-2-yl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159865203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).