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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane

C128H144F4N30O7S — CID 160557376

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane (PubChem CID 160557376) has the molecular formula C128H144F4N30O7S and a molecular weight of 2322.82 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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane.

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane
• PubChem CID: 160557376
• Molecular Formula: C128H144F4N30O7S
• Molecular Weight: 2322.82 g/mol
• Exact Mass: 2321.15
• 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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CCC(C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccnn2C2CCOCC2)c1=O)NC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2ccoc2-c2nccs2)c1=O.Cc1cc(Nc2ncc3cc(C#CC4=CCCC4)c(=O)n(Cc4c(F)cccc4-c4ccncc4)c3n2)ccc1N1CCNCC1.O=c1[nH]c2nc(Nc3ccc(NC4CCCNC4)cc3)ncc2cc1C#CC1CCCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H34FN7O.C33H41N9O2.C31H30N8O3S.C25H28N6O.C2H3F3.4H2/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;1-4-25(34-2)6-5-23-19-24-20-35-33(38-27-9-7-26(8-10-27)37-28-12-16-40(3)21-28)39-31(24)41(32(23)43)22-30-11-15-36-42(30)29-13-17-44-18-14-29;1-38(2)26(40)8-3-20-17-22-18-34-31(36-24-6-4-23(5-7-24)35-25-9-12-32-13-10-25)37-28(22)39(30(20)41)19-21-11-15-42-27(21)29-33-14-16-43-29;32-24-18(8-7-17-4-1-2-5-17)14-19-15-27-25(31-23(19)30-24)29-21-11-9-20(10-12-21)28-22-6-3-13-26-16-22;1-2(3,4)5;;;;/h4-5,7-8,11-16,21-23,40H,2-3,6,17-20,24H2,1H3,(H,41,42,43);7-11,15,19-20,25,28-29,34,37H,4,12-14,16-18,21-22H2,1-3H3,(H,35,38,39);4-7,11,14-18,25,32,35H,9-10,12-13,19H2,1-2H3,(H,34,36,37);9-12,14-15,17,22,26,28H,1-6,13,16H2,(H2,27,29,30,31,32);1H3;4*1H
• InChIKey: QYVZZPDSSUFULY-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 427.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.82
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane?

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane (CID 160557376) 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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane.

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane?

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane is CC(F)(F)F.CCC(C#Cc1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2ccnn2C2CCOCC2)c1=O)NC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2ccoc2-c2nccs2)c1=O.Cc1cc(Nc2ncc3cc(C#CC4=CCCC4)c(=O)n(Cc4c(F)cccc4-c4ccncc4)c3n2)ccc1N1CCNCC1.O=c1[nH]c2nc(Nc3ccc(NC4CCCNC4)cc3)ncc2cc1C#CC1CCCC1.[H][H].[H][H].[H][H].[H][H].

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane?

The InChIKey is QYVZZPDSSUFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O.C33H41N9O2.C31H30N8O3S.C25H28N6O.C2H3F3.4H2/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;1-4-25(34-2)6-5-23-19-24-20-35-33(38-27-9-7-26(8-10-27)37-28-12-16-40(3)21-28)39-31(24)41(32(23)43)22-30-11-15-36-42(30)29-13-17-44-18-14-29;1-38(2)26(40)8-3-20-17-22-18-34-31(36-24-6-4-23(5-7-24)35-25-9-12-32-13-10-25)37-28(22)39(30(20)41)19-21-11-15-42-27(21)29-33-14-16-43-29;32-24-18(8-7-17-4-1-2-5-17)14-19-15-27-25(31-23(19)30-24)29-21-11-9-20(10-12-21)28-22-6-3-13-26-16-22;1-2(3,4)5;;;;/h4-5,7-8,11-16,21-23,40H,2-3,6,17-20,24H2,1H3,(H,41,42,43);7-11,15,19-20,25,28-29,34,37H,4,12-14,16-18,21-22H2,1-3H3,(H,35,38,39);4-7,11,14-18,25,32,35H,9-10,12-13,19H2,1-2H3,(H,34,36,37);9-12,14-15,17,22,26,28H,1-6,13,16H2,(H2,27,29,30,31,32);1H3;4*1H.

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane?

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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane has a molecular weight of 2322.82 g/mol, XLogP of 19.78, 26 rotatable bonds, 12 hydrogen bond donors, and 36 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-3-ylamino)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-2-[4-(piperidin-4-ylamino)anilino]-8-[[2-(1,3-thiazol-2-yl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;6-[3-(methylamino)pent-1-ynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[2-(oxan-4-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;1,1,1-trifluoroethane is sourced from PubChem (CID 160557376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).