8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C131H136F4N26O8S — CID 159526847

About 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159526847) has the molecular formula C131H136F4N26O8S and a molecular weight of 2310.76 g/mol. Its IUPAC name is 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159526847
• Molecular Formula: C131H136F4N26O8S
• Molecular Weight: 2310.76 g/mol
• Exact Mass: 2309.07
• IUPAC Name: 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2cccc(C3CCCC3)c2)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(C(F)(F)F)c1=O.CN(C)CCc1ccc(Cn2c(=O)c(C#Cc3nccn3C)cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc32)cc1.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ccccc1-c1ccccc1
• InChI: InChI=1S/C37H35FN6O2.C36H42N6O2.C34H36N8OS.C24H23F3N6O3/c38-33-23-30(14-16-34(33)43-19-17-39-18-20-43)41-37-40-24-29-22-27(13-15-31-11-6-7-21-46-31)36(45)44(35(29)42-37)25-28-10-4-5-12-32(28)26-8-2-1-3-9-26;1-4-41(5-2)20-17-29-22-30-23-37-36(38-31-13-15-32(16-14-31)44-33-18-19-40(3)25-33)39-34(30)42(35(29)43)24-26-9-8-12-28(21-26)27-10-6-7-11-27;1-40(2)17-14-24-4-6-25(7-5-24)23-42-32-28(20-27(33(42)43)10-13-31-36-15-18-41(31)3)21-37-34(39-32)38-29-11-8-26(9-12-29)30-22-35-16-19-44-30;1-32(2)20(34)8-3-15-13-16-14-29-23(31-21(16)33(22(15)35)24(25,26)27)30-17-4-6-18(7-5-17)36-19-9-11-28-12-10-19/h1-5,8-10,12,14,16,22-24,31,39H,6-7,11,17-21,25H2,(H,40,41,42);8-9,12-16,21-23,27,33H,4-7,10-11,18-19,24-25H2,1-3H3,(H,37,38,39);4-9,11-12,15,18,20-21,30,35H,14,16-17,19,22-23H2,1-3H3,(H,37,38,39);4-7,13-14,19,28H,9-12H2,1-2H3,(H,29,30,31)
• InChIKey: MCMNFYHMNIQWLD-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 354.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.76
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159526847) is 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CCN(C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2cccc(C3CCCC3)c2)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(C(F)(F)F)c1=O.CN(C)CCc1ccc(Cn2c(=O)c(C#Cc3nccn3C)cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc32)cc1.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ccccc1-c1ccccc1.

What is the InChIKey of 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MCMNFYHMNIQWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6O2.C36H42N6O2.C34H36N8OS.C24H23F3N6O3/c38-33-23-30(14-16-34(33)43-19-17-39-18-20-43)41-37-40-24-29-22-27(13-15-31-11-6-7-21-46-31)36(45)44(35(29)42-37)25-28-10-4-5-12-32(28)26-8-2-1-3-9-26;1-4-41(5-2)20-17-29-22-30-23-37-36(38-31-13-15-32(16-14-31)44-33-18-19-40(3)25-33)39-34(30)42(35(29)43)24-26-9-8-12-28(21-26)27-10-6-7-11-27;1-40(2)17-14-24-4-6-25(7-5-24)23-42-32-28(20-27(33(42)43)10-13-31-36-15-18-41(31)3)21-37-34(39-32)38-29-11-8-26(9-12-29)30-22-35-16-19-44-30;1-32(2)20(34)8-3-15-13-16-14-29-23(31-21(16)33(22(15)35)24(25,26)27)30-17-4-6-18(7-5-17)36-19-9-11-28-12-10-19/h1-5,8-10,12,14,16,22-24,31,39H,6-7,11,17-21,25H2,(H,40,41,42);8-9,12-16,21-23,27,33H,4-7,10-11,18-19,24-25H2,1-3H3,(H,37,38,39);4-9,11-12,15,18,20-21,30,35H,14,16-17,19,22-23H2,1-3H3,(H,37,38,39);4-7,13-14,19,28H,9-12H2,1-2H3,(H,29,30,31).

What are the key properties of 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2310.76 g/mol, XLogP of 18.47, 27 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-cyclopentylphenyl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-(4-piperidin-4-yloxyanilino)-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(oxan-2-yl)ethynyl]-8-[(2-phenylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159526847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).