6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C133H140F5N29O6S2 — CID 159836095

About 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159836095) has the molecular formula C133H140F5N29O6S2 and a molecular weight of 2399.90 g/mol. Its IUPAC name is 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159836095
• Molecular Formula: C133H140F5N29O6S2
• Molecular Weight: 2399.90 g/mol
• Exact Mass: 2398.09
• IUPAC Name: 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C.C.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CC3CCOCC3)c2=O)c(-c2ccccn2)c1.Cc1nc(C2CCCC2)ncc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(-c2ccccc2)c1=O.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(-c2nccs2)c1=O.O=c1c(-c2ccc(C3CCCC3)cc2F)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1CC(F)(F)F
• InChI: InChI=1S/C37H41N7O2.C34H35N7O2.C30H29F4N5OS.C30H27FN10OS.2CH4/c1-25-8-13-31(32(20-25)34-7-3-4-16-38-34)33-21-27-22-39-37(42-35(27)44(36(33)45)23-26-14-18-46-19-15-26)41-29-11-9-28(10-12-29)40-30-6-5-17-43(2)24-30;1-22-30(20-35-31(37-22)23-8-6-7-9-23)29-18-24-19-36-34(39-32(24)41(33(29)42)26-10-4-3-5-11-26)38-25-12-14-27(15-13-25)43-28-16-17-40(2)21-28;31-25-14-20(18-3-1-2-4-18)7-10-23(25)24-13-21-15-36-29(38-27(21)39(28(24)40)17-30(32,33)34)37-22-8-5-19(6-9-22)26-16-35-11-12-41-26;1-18-26(19(2)41(38-18)22-5-7-32-8-6-22)23-15-20-17-35-29(37-27(20)40(28(23)42)30-34-11-14-43-30)36-21-3-4-25(24(31)16-21)39-12-9-33-10-13-39;;/h3-4,7-13,16,20-22,26,30,40H,5-6,14-15,17-19,23-24H2,1-2H3,(H,39,41,42);3-5,10-15,18-20,23,28H,6-9,16-17,21H2,1-2H3,(H,36,38,39);5-10,13-15,18,26,35H,1-4,11-12,16-17H2,(H,36,37,38);3-8,11,14-17,33H,9-10,12-13H2,1-2H3,(H,35,36,37);2*1H4
• InChIKey: NOCCAKDSGAAOOJ-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 385.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2399.90
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

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-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159836095) is 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C.C.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CC3CCOCC3)c2=O)c(-c2ccccn2)c1.Cc1nc(C2CCCC2)ncc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(-c2ccccc2)c1=O.Cc1nn(-c2ccncc2)c(C)c1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(-c2nccs2)c1=O.O=c1c(-c2ccc(C3CCCC3)cc2F)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1CC(F)(F)F.

What is the InChIKey of 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NOCCAKDSGAAOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O2.C34H35N7O2.C30H29F4N5OS.C30H27FN10OS.2CH4/c1-25-8-13-31(32(20-25)34-7-3-4-16-38-34)33-21-27-22-39-37(42-35(27)44(36(33)45)23-26-14-18-46-19-15-26)41-29-11-9-28(10-12-29)40-30-6-5-17-43(2)24-30;1-22-30(20-35-31(37-22)23-8-6-7-9-23)29-18-24-19-36-34(39-32(24)41(33(29)42)26-10-4-3-5-11-26)38-25-12-14-27(15-13-25)43-28-16-17-40(2)21-28;31-25-14-20(18-3-1-2-4-18)7-10-23(25)24-13-21-15-36-29(38-27(21)39(28(24)40)17-30(32,33)34)37-22-8-5-19(6-9-22)26-16-35-11-12-41-26;1-18-26(19(2)41(38-18)22-5-7-32-8-6-22)23-15-20-17-35-29(37-27(20)40(28(23)42)30-34-11-14-43-30)36-21-3-4-25(24(31)16-21)39-12-9-33-10-13-39;;/h3-4,7-13,16,20-22,26,30,40H,5-6,14-15,17-19,23-24H2,1-2H3,(H,39,41,42);3-5,10-15,18-20,23,28H,6-9,16-17,21H2,1-2H3,(H,36,38,39);5-10,13-15,18,26,35H,1-4,11-12,16-17H2,(H,36,37,38);3-8,11,14-17,33H,9-10,12-13H2,1-2H3,(H,35,36,37);2*1H4.

What are the key properties of 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2399.90 g/mol, XLogP of 25.14, 27 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopentyl-2-fluorophenyl)-2-(4-thiomorpholin-2-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentyl-4-methylpyrimidin-5-yl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(4-methyl-2-pyridin-2-ylphenyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159836095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).