6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen

C134H140F7N27O6S — CID 160507837

About 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen

6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen (PubChem CID 160507837) has the molecular formula C134H140F7N27O6S and a molecular weight of 2389.83 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen
• PubChem CID: 160507837
• Molecular Formula: C134H140F7N27O6S
• Molecular Weight: 2389.83 g/mol
• Exact Mass: 2388.11
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccoc2CC(F)(F)F)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CN(C)CCc1ncsc1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1c(F)cccc1-c1ccccc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H34FN5O.C33H35F3N8OS.C33H30N8O2.C31H33F3N6O2.4H2/c38-34-12-6-11-32(27-9-2-1-3-10-27)33(34)24-43-35-30(21-28(36(43)44)14-13-25-7-4-5-8-25)23-40-37(42-35)41-31-17-15-26(16-18-31)29-19-20-39-22-29;1-42(2)14-11-27-29(46-21-39-27)20-44-30-24(17-23(31(44)45)8-7-22-5-3-4-6-22)19-38-32(41-30)40-25-9-10-28(26(18-25)33(34,35)36)43-15-12-37-13-16-43;1-39(2)30(42)10-7-25-20-26-21-36-33(37-27-8-5-23(6-9-27)24-11-15-34-16-12-24)38-31(26)41(32(25)43)22-29-4-3-19-40(29)28-13-17-35-18-14-28;1-3-39(4-2)15-11-23-17-25-19-36-30(37-26-7-5-21(6-8-26)22-9-13-35-14-10-22)38-28(25)40(29(23)41)20-24-12-16-42-27(24)18-31(32,33)34;;;;/h1-3,6,9-12,15-18,21,23,25,29,39H,4-5,7-8,19-20,22,24H2,(H,40,41,42);5,9-10,17-19,21,37H,3-4,6,11-16,20H2,1-2H3,(H,38,40,41);3-6,8-9,11,13-14,17-21,34H,12,15-16,22H2,1-2H3,(H,36,37,38);5-8,12,16-17,19,22,35H,3-4,9-10,13-14,18,20H2,1-2H3,(H,36,37,38);4*1H
• InChIKey: QSQLRGVWTWEKIN-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 361.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.83
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen (CID 160507837) is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen is CCN(C#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccoc2CC(F)(F)F)c1=O)CC.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2cccn2-c2ccncc2)c1=O.CN(C)CCc1ncsc1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1c(F)cccc1-c1ccccc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The InChIKey is QSQLRGVWTWEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O.C33H35F3N8OS.C33H30N8O2.C31H33F3N6O2.4H2/c38-34-12-6-11-32(27-9-2-1-3-10-27)33(34)24-43-35-30(21-28(36(43)44)14-13-25-7-4-5-8-25)23-40-37(42-35)41-31-17-15-26(16-18-31)29-19-20-39-22-29;1-42(2)14-11-27-29(46-21-39-27)20-44-30-24(17-23(31(44)45)8-7-22-5-3-4-6-22)19-38-32(41-30)40-25-9-10-28(26(18-25)33(34,35)36)43-15-12-37-13-16-43;1-39(2)30(42)10-7-25-20-26-21-36-33(37-27-8-5-23(6-9-27)24-11-15-34-16-12-24)38-31(26)41(32(25)43)22-29-4-3-19-40(29)28-13-17-35-18-14-28;1-3-39(4-2)15-11-23-17-25-19-36-30(37-26-7-5-21(6-8-26)22-9-13-35-14-10-22)38-28(25)40(29(23)41)20-24-12-16-42-27(24)18-31(32,33)34;;;;/h1-3,6,9-12,15-18,21,23,25,29,39H,4-5,7-8,19-20,22,24H2,(H,40,41,42);5,9-10,17-19,21,37H,3-4,6,11-16,20H2,1-2H3,(H,38,40,41);3-6,8-9,11,13-14,17-21,34H,12,15-16,22H2,1-2H3,(H,36,37,38);5-8,12,16-17,19,22,35H,3-4,9-10,13-14,18,20H2,1-2H3,(H,36,37,38);4*1H.

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen has a molecular weight of 2389.83 g/mol, XLogP of 22.01, 28 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[4-[2-(dimethylamino)ethyl]-1,3-thiazol-5-yl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(2-fluoro-6-phenylphenyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-ylanilino)-8-[[2-(2,2,2-trifluoroethyl)furan-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[7-oxo-8-[(1-pyridin-4-ylpyrrol-2-yl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen is sourced from PubChem (CID 160507837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).