6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C130H154F4N32O18S8 — CID 158221166

About 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158221166) has the molecular formula C130H154F4N32O18S8 and a molecular weight of 2785.40 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158221166
• Molecular Formula: C130H154F4N32O18S8
• Molecular Weight: 2785.40 g/mol
• Exact Mass: 2782.98
• IUPAC Name: 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CN(C)CCS(=O)c1cn(C)c(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)n1.CN(c1ccc(Nc2ncc3cc(-c4cc(S(=O)(=O)c5ccncc5)cs4)c(=O)n(C4CCN(S(C)(=O)=O)CC4)c3n2)cc1)C1CCNCC1.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CCN3CCOCC3)c2=O)nc1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1ccccc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H30F4N8O3S.C34H38N8O5S3.C32H39N7O6S.C29H39N9O4S3.4H2/c1-22-31(42-21-47(22)51(49,50)26-8-3-2-4-9-26)27-17-24-19-41-34(43-25-11-12-30(29(36)18-25)45-15-13-40-14-16-45)44-32(24)46(33(27)48)20-23-7-5-6-10-28(23)35(37,38)39;1-40(26-7-13-35-14-8-26)25-5-3-24(4-6-25)38-34-37-21-23-19-30(31-20-29(22-48-31)50(46,47)28-9-15-36-16-10-28)33(43)42(32(23)39-34)27-11-17-41(18-12-27)49(2,44)45;1-37-10-9-26(22-37)45-25-5-3-24(4-6-25)35-32-34-20-23-19-28(29-8-7-27(21-33-29)46(41,42)18-17-43-2)31(40)39(30(23)36-32)12-11-38-13-15-44-16-14-38;1-35(2)13-15-44(40)25-19-36(3)27(33-25)23-16-21-17-31-29(32-22-8-6-20(7-9-22)24-18-30-10-14-43-24)34-26(21)38(28(23)39)12-11-37(4)45(5,41)42;;;;/h2-12,17-19,21,40H,13-16,20H2,1H3,(H,41,43,44);3-6,9-10,15-16,19-22,26-27,35H,7-8,11-14,17-18H2,1-2H3,(H,37,38,39);3-8,19-21,26H,9-18,22H2,1-2H3,(H,34,35,36);6-9,16-17,19,24,30H,10-15,18H2,1-5H3,(H,31,32,34);4*1H
• InChIKey: GDGKDZAEUKBRPG-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 574.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 50
• Rotatable Bonds: 41
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2785.40
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	50

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-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158221166) is 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CN(C)CCS(=O)c1cn(C)c(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)n1.CN(c1ccc(Nc2ncc3cc(-c4cc(S(=O)(=O)c5ccncc5)cs4)c(=O)n(C4CCN(S(C)(=O)=O)CC4)c3n2)cc1)C1CCNCC1.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CCN3CCOCC3)c2=O)nc1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1ccccc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is GDGKDZAEUKBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N8O3S.C34H38N8O5S3.C32H39N7O6S.C29H39N9O4S3.4H2/c1-22-31(42-21-47(22)51(49,50)26-8-3-2-4-9-26)27-17-24-19-41-34(43-25-11-12-30(29(36)18-25)45-15-13-40-14-16-45)44-32(24)46(33(27)48)20-23-7-5-6-10-28(23)35(37,38)39;1-40(26-7-13-35-14-8-26)25-5-3-24(4-6-25)38-34-37-21-23-19-30(31-20-29(22-48-31)50(46,47)28-9-15-36-16-10-28)33(43)42(32(23)39-34)27-11-17-41(18-12-27)49(2,44)45;1-37-10-9-26(22-37)45-25-5-3-24(4-6-25)35-32-34-20-23-19-28(29-8-7-27(21-33-29)46(41,42)18-17-43-2)31(40)39(30(23)36-32)12-11-38-13-15-44-16-14-38;1-35(2)13-15-44(40)25-19-36(3)27(33-25)23-16-21-17-31-29(32-22-8-6-20(7-9-22)24-18-30-10-14-43-24)34-26(21)38(28(23)39)12-11-37(4)45(5,41)42;;;;/h2-12,17-19,21,40H,13-16,20H2,1H3,(H,41,43,44);3-6,9-10,15-16,19-22,26-27,35H,7-8,11-14,17-18H2,1-2H3,(H,37,38,39);3-8,19-21,26H,9-18,22H2,1-2H3,(H,34,35,36);6-9,16-17,19,24,30H,10-15,18H2,1-5H3,(H,31,32,34);4*1H.

What are the key properties of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2785.40 g/mol, XLogP of 15.13, 41 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-[2-(dimethylamino)ethylsulfinyl]-1-methylimidazol-2-yl]-7-oxo-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[5-(2-methoxyethylsulfonyl)-2-pyridinyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158221166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).