6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C135H149Cl2F4N27O16S6 — CID 159205223

About 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159205223) has the molecular formula C135H149Cl2F4N27O16S6 and a molecular weight of 2745.15 g/mol. Its IUPAC name is 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159205223
• Molecular Formula: C135H149Cl2F4N27O16S6
• Molecular Weight: 2745.15 g/mol
• Exact Mass: 2741.93
• IUPAC Name: 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(Cl)c1.CN(CCn1c(=O)c(-c2cccc(S(=O)(=O)C3CCCCC3)c2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21)S(C)(=O)=O.Cc1cc(S(=O)(=O)c2ccccc2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O.O=c1c(-c2nccn2S(=O)(=O)c2cncs2)cc2cnc(Nc3ccc(C4CCCC4)cc3)nc2n1CCN1CCOCC1
• InChI: InChI=1S/C38H41FN6O4S.C34H42N6O5S2.C33H34Cl2F3N7O3S.C30H32N8O4S2/c1-24-17-31(50(47,48)30-7-5-4-6-8-30)10-11-32(24)33-18-28-20-40-38(43-36(28)45(37(33)46)23-27-13-15-49-16-14-27)42-29-9-12-35(34(39)19-29)44-21-25(2)41-26(3)22-44;1-39(46(2,42)43)19-20-40-32-27(23-36-34(38-32)37-28-13-11-24(12-14-28)25-15-17-35-18-16-25)22-31(33(40)41)26-7-6-10-30(21-26)47(44,45)29-8-4-3-5-9-29;1-3-49(2,48)22-16-25(34)29(26(35)17-22)23-14-20-18-40-32(42-30(20)45(31(23)47)19-28(46)44-10-4-5-11-44)41-21-6-7-27(24(15-21)33(36,37)38)43-12-8-39-9-13-43;39-29-25(28-32-9-10-38(28)44(40,41)26-19-31-20-43-26)17-23-18-33-30(34-24-7-5-22(6-8-24)21-3-1-2-4-21)35-27(23)37(29)12-11-36-13-15-42-16-14-36/h4-12,17-20,25-27,41H,13-16,21-23H2,1-3H3,(H,40,42,43);6-7,10-14,21-23,25,29,35H,3-5,8-9,15-20H2,1-2H3,(H,36,37,38);6-7,14-18,39H,2-5,8-13,19H2,1H3,(H,40,41,42);5-10,17-21H,1-4,11-16H2,(H,33,34,35)/t25-,26+
• InChIKey: KPUHSIMTEQIWFB-MULIPFJJSA-N
• XLogP: 20.50
• TPSA: 511.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2745.15
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159205223) is 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(Cl)c1.CN(CCn1c(=O)c(-c2cccc(S(=O)(=O)C3CCCCC3)c2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21)S(C)(=O)=O.Cc1cc(S(=O)(=O)c2ccccc2)ccc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O.O=c1c(-c2nccn2S(=O)(=O)c2cncs2)cc2cnc(Nc3ccc(C4CCCC4)cc3)nc2n1CCN1CCOCC1.

What is the InChIKey of 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KPUHSIMTEQIWFB-MULIPFJJSA-N. The full InChI is InChI=1S/C38H41FN6O4S.C34H42N6O5S2.C33H34Cl2F3N7O3S.C30H32N8O4S2/c1-24-17-31(50(47,48)30-7-5-4-6-8-30)10-11-32(24)33-18-28-20-40-38(43-36(28)45(37(33)46)23-27-13-15-49-16-14-27)42-29-9-12-35(34(39)19-29)44-21-25(2)41-26(3)22-44;1-39(46(2,42)43)19-20-40-32-27(23-36-34(38-32)37-28-13-11-24(12-14-28)25-15-17-35-18-16-25)22-31(33(40)41)26-7-6-10-30(21-26)47(44,45)29-8-4-3-5-9-29;1-3-49(2,48)22-16-25(34)29(26(35)17-22)23-14-20-18-40-32(42-30(20)45(31(23)47)19-28(46)44-10-4-5-11-44)41-21-6-7-27(24(15-21)33(36,37)38)43-12-8-39-9-13-43;39-29-25(28-32-9-10-38(28)44(40,41)26-19-31-20-43-26)17-23-18-33-30(34-24-7-5-22(6-8-24)21-3-1-2-4-21)35-27(23)37(29)12-11-36-13-15-42-16-14-36/h4-12,17-20,25-27,41H,13-16,21-23H2,1-3H3,(H,40,42,43);6-7,10-14,21-23,25,29,35H,3-5,8-9,15-20H2,1-2H3,(H,36,37,38);6-7,14-18,39H,2-5,8-13,19H2,1H3,(H,40,41,42);5-10,17-21H,1-4,11-16H2,(H,33,34,35)/t25-,26+;;;.

What are the key properties of 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2745.15 g/mol, XLogP of 20.50, 35 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(benzenesulfonyl)-2-methylphenyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-(3-cyclohexylsulfonylphenyl)-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;2-(4-cyclopentylanilino)-8-(2-morpholin-4-ylethyl)-6-[1-(1,3-thiazol-5-ylsulfonyl)imidazol-2-yl]pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(ethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159205223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).