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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen

C131H157Cl3F6N28O11S5 — CID 159252030

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen (PubChem CID 159252030) has the molecular formula C131H157Cl3F6N28O11S5 and a molecular weight of 2680.56 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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen.

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen
• PubChem CID: 159252030
• Molecular Formula: C131H157Cl3F6N28O11S5
• Molecular Weight: 2680.56 g/mol
• Exact Mass: 2677.02
• 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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen
• SMILES: C=S(=O)(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CC1.C=S(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C1CCN(C)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(S(C)(=O)=O)cc5C(F)(F)F)c(=O)n(-c5ccccc5)c4n3)cc2)C1.Cc1ccc(S(=O)(=O)C(C)C)cc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(CCN(C)S(C)(=O)=O)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H46ClN9OS.C33H31F3N6O3S.C32H41N7O5S2.C31H31Cl2F3N6O2S.4H2/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;1-21(2)46(43,44)27-11-6-22(3)28(19-27)29-18-23-20-34-32(37-30(23)39(31(29)40)17-16-38(4)45(5,41)42)36-25-9-7-24(8-10-25)35-26-12-14-33-15-13-26;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);6-11,18-21,26,33,35H,12-17H2,1-5H3,(H,34,36,37);3-6,13-16,21-22,38H,2,7-12,17H2,1H3,(H,37,39,40);4*1H
• InChIKey: KVKLSMQDRQOUSE-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 451.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2680.56
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen?

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen (CID 159252030) 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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen.

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen?

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen is C=S(=O)(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CC1.C=S(c1cnc(-c2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(CCN(C)C)c2=O)c(Cl)c1)C1CCN(C)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(S(C)(=O)=O)cc5C(F)(F)F)c(=O)n(-c5ccccc5)c4n3)cc2)C1.Cc1ccc(S(=O)(=O)C(C)C)cc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(CCN(C)S(C)(=O)=O)c1=O.[H][H].[H][H].[H][H].[H][H].

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen?

The InChIKey is KVKLSMQDRQOUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN9OS.C33H31F3N6O3S.C32H41N7O5S2.C31H31Cl2F3N6O2S.4H2/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;1-21(2)46(43,44)27-11-6-22(3)28(19-27)29-18-23-20-34-32(37-30(23)39(31(29)40)17-16-38(4)45(5,41)42)36-25-9-7-24(8-10-25)35-26-12-14-33-15-13-26;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);6-11,18-21,26,33,35H,12-17H2,1-5H3,(H,34,36,37);3-6,13-16,21-22,38H,2,7-12,17H2,1H3,(H,37,39,40);4*1H.

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen?

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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen has a molecular weight of 2680.56 g/mol, XLogP of 22.82, 36 rotatable bonds, 9 hydrogen bond donors, and 38 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-methylidene-oxo-λ6-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-propan-2-ylsulfonylphenyl)-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 hydrogen is sourced from PubChem (CID 159252030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).