6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide

C131H137F4N27O7S — CID 159300500

About 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide

6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide (PubChem CID 159300500) has the molecular formula C131H137F4N27O7S and a molecular weight of 2309.78 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide
• PubChem CID: 159300500
• Molecular Formula: C131H137F4N27O7S
• Molecular Weight: 2309.78 g/mol
• Exact Mass: 2308.09
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccnn2C2CCOCC2)c1=O)CC.CN(C)C(=O)C#CC1=Cc2ccc(Nc3ccc(NC4CCNCC4)cc3)cc2C(Cc2ccoc2-c2nccs2)C1=O.Cc1cc(Nc2ncc3cc(C#CC4=CCCC4)c(=O)n(Cc4c(F)cccc4-c4ccncc4)c3n2)ccc1N1CCNCC1.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n1CC(F)(F)F
• InChI: InChI=1S/C37H34FN7O.C34H33N5O3S.C33H41N9O2.C27H29F3N6O/c1-25-21-30(11-12-34(25)44-19-17-40-18-20-44)42-37-41-23-29-22-28(10-9-26-5-2-3-6-26)36(46)45(35(29)43-37)24-32-31(7-4-8-33(32)38)27-13-15-39-16-14-27;1-39(2)31(40)10-4-23-19-22-3-5-28(38-26-8-6-25(7-9-26)37-27-11-14-35-15-12-27)21-29(22)30(32(23)41)20-24-13-17-42-33(24)34-36-16-18-43-34;1-4-40(5-2)17-11-24-20-25-21-34-33(37-27-8-6-26(7-9-27)36-28-12-16-39(3)22-28)38-31(25)41(32(24)43)23-30-10-15-35-42(30)29-13-18-44-19-14-29;28-27(29,30)17-36-24-20(15-19(25(36)37)6-5-18-3-1-2-4-18)16-32-26(35-24)34-22-9-7-21(8-10-22)33-23-11-13-31-14-12-23/h4-5,7-8,11-16,21-23,40H,2-3,6,17-20,24H2,1H3,(H,41,42,43);3,5-9,13,16-19,21,27,30,35,37-38H,11-12,14-15,20H2,1-2H3;6-10,15,20-21,28-29,36H,4-5,12-14,16,18-19,22-23H2,1-3H3,(H,34,37,38);7-10,15-16,18,23,31,33H,1-4,11-14,17H2,(H,32,34,35)
• InChIKey: LBGQIEZBCLAIBI-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 376.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2309.78
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', '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 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide (CID 159300500) is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide is CCN(C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccnn2C2CCOCC2)c1=O)CC.CN(C)C(=O)C#CC1=Cc2ccc(Nc3ccc(NC4CCNCC4)cc3)cc2C(Cc2ccoc2-c2nccs2)C1=O.Cc1cc(Nc2ncc3cc(C#CC4=CCCC4)c(=O)n(Cc4c(F)cccc4-c4ccncc4)c3n2)ccc1N1CCNCC1.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n1CC(F)(F)F.

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide?

The InChIKey is LBGQIEZBCLAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O.C34H33N5O3S.C33H41N9O2.C27H29F3N6O/c1-25-21-30(11-12-34(25)44-19-17-40-18-20-44)42-37-41-23-29-22-28(10-9-26-5-2-3-6-26)36(46)45(35(29)43-37)24-32-31(7-4-8-33(32)38)27-13-15-39-16-14-27;1-39(2)31(40)10-4-23-19-22-3-5-28(38-26-8-6-25(7-9-26)37-27-11-14-35-15-12-27)21-29(22)30(32(23)41)20-24-13-17-42-33(24)34-36-16-18-43-34;1-4-40(5-2)17-11-24-20-25-21-34-33(37-27-8-6-26(7-9-27)36-28-12-16-39(3)22-28)38-31(25)41(32(24)43)23-30-10-15-35-42(30)29-13-18-44-19-14-29;28-27(29,30)17-36-24-20(15-19(25(36)37)6-5-18-3-1-2-4-18)16-32-26(35-24)34-22-9-7-21(8-10-22)33-23-11-13-31-14-12-23/h4-5,7-8,11-16,21-23,40H,2-3,6,17-20,24H2,1H3,(H,41,42,43);3,5-9,13,16-19,21,27,30,35,37-38H,11-12,14-15,20H2,1-2H3;6-10,15,20-21,28-29,36H,4-5,12-14,16,18-19,22-23H2,1-3H3,(H,34,37,38);7-10,15-16,18,23,31,33H,1-4,11-14,17H2,(H,32,34,35).

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide?

6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide has a molecular weight of 2309.78 g/mol, XLogP of 20.36, 27 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-fluoro-6-pyridin-4-ylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[3-oxo-6-[4-(piperidin-4-ylamino)anilino]-4-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]-4H-naphthalen-2-yl]prop-2-ynamide is sourced from PubChem (CID 159300500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).