6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one

C132H153Cl3F6N28O10S5 — CID 158940588

About 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158940588) has the molecular formula C132H153Cl3F6N28O10S5 and a molecular weight of 2672.54 g/mol. Its IUPAC name is 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158940588
• Molecular Formula: C132H153Cl3F6N28O10S5
• Molecular Weight: 2672.54 g/mol
• Exact Mass: 2668.99
• IUPAC Name: 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c1)C(C)C.C=S(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C1CCN(C)CC1.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5c(Cl)cc(S(C)(O)C6CC6)cc5Cl)c(=O)n(CC(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(S(C)(=O)=O)cc5C(F)(F)F)c(=O)n(-c5ccccc5)c4n3)cc2)C1
• InChI: InChI=1S/C35H46ClN9OS.C33H31F3N6O3S.C33H43N7O4S2.C31H33Cl2F3N6O2S/c1-42(2)18-19-45-33-24(22-39-35(41-33)40-25-6-8-26(9-7-25)44(4)27-10-14-37-15-11-27)20-30(34(45)46)32-31(36)21-29(23-38-32)47(5)28-12-16-43(3)17-13-28;1-41-16-6-7-24(20-41)38-22-10-12-23(13-11-22)39-32-37-19-21-17-28(31(43)42(30(21)40-32)25-8-4-3-5-9-25)27-15-14-26(46(2,44)45)18-29(27)33(34,35)36;1-22(2)45(5,42)28-12-7-23(3)29(20-28)30-19-24-21-35-33(38-31(24)40(32(30)41)18-17-39(4)46(6,43)44)37-26-10-8-25(9-11-26)36-27-13-15-34-16-14-27;1-41-11-9-21(10-12-41)38-19-3-5-20(6-4-19)39-30-37-16-18-13-24(29(43)42(28(18)40-30)17-31(34,35)36)27-25(32)14-23(15-26(27)33)45(2,44)22-7-8-22/h6-9,20-23,27-28,37H,5,10-19H2,1-4H3,(H,39,40,41);3-5,8-15,17-19,24,38H,6-7,16,20H2,1-2H3,(H,37,39,40);7-12,19-22,27,34,36H,5,13-18H2,1-4,6H3,(H,35,37,38);3-6,13-16,21-22,38,44H,7-12,17H2,1-2H3,(H,37,39,40)
• InChIKey: JKEQYYSRWSAKQI-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 437.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2672.54
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 158940588) is 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c1)C(C)C.C=S(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C1CCN(C)CC1.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5c(Cl)cc(S(C)(O)C6CC6)cc5Cl)c(=O)n(CC(F)(F)F)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(S(C)(=O)=O)cc5C(F)(F)F)c(=O)n(-c5ccccc5)c4n3)cc2)C1.

What is the InChIKey of 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JKEQYYSRWSAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN9OS.C33H31F3N6O3S.C33H43N7O4S2.C31H33Cl2F3N6O2S/c1-42(2)18-19-45-33-24(22-39-35(41-33)40-25-6-8-26(9-7-25)44(4)27-10-14-37-15-11-27)20-30(34(45)46)32-31(36)21-29(23-38-32)47(5)28-12-16-43(3)17-13-28;1-41-16-6-7-24(20-41)38-22-10-12-23(13-11-22)39-32-37-19-21-17-28(31(43)42(30(21)40-32)25-8-4-3-5-9-25)27-15-14-26(46(2,44)45)18-29(27)33(34,35)36;1-22(2)45(5,42)28-12-7-23(3)29(20-28)30-19-24-21-35-33(38-31(24)40(32(30)41)18-17-39(4)46(6,43)44)37-26-10-8-25(9-11-26)36-27-13-15-34-16-14-27;1-41-11-9-21(10-12-41)38-19-3-5-20(6-4-19)39-30-37-16-18-13-24(29(43)42(28(18)40-30)17-31(34,35)36)27-25(32)14-23(15-26(27)33)45(2,44)22-7-8-22/h6-9,20-23,27-28,37H,5,10-19H2,1-4H3,(H,39,40,41);3-5,8-15,17-19,24,38H,6-7,16,20H2,1-2H3,(H,37,39,40);7-12,19-22,27,34,36H,5,13-18H2,1-4,6H3,(H,35,37,38);3-6,13-16,21-22,38,44H,7-12,17H2,1-2H3,(H,37,39,40).

What are the key properties of 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2672.54 g/mol, XLogP of 23.33, 36 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(cyclopropyl-hydroxy-methyl-λ4-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[2-methyl-5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)phenyl]-7-oxo-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158940588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).