6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen

C131H146F2N28O6S2 — CID 161364164

About 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen

6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen (PubChem CID 161364164) has the molecular formula C131H146F2N28O6S2 and a molecular weight of 2310.93 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen
• PubChem CID: 161364164
• Molecular Formula: C131H146F2N28O6S2
• Molecular Weight: 2310.93 g/mol
• Exact Mass: 2309.14
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen
• SMILES: CCOC#Cc1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(Cc2scnc2C2CCCC2)c1=O.CN(C)CCc1cccc(F)c1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN(c1ccc(Nc2ncc3cc(C#CC4CCCC4)c(=O)n(Cc4cccn4-c4ccccc4)c3n2)cc1)C1CCNCC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(C#CC(=O)N(C)C)c(=O)n(-c5ccncc5)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H39N7O.C35H37F2N7O.C30H32N6O2S2.C29H30N8O2.4H2/c1-42(32-19-21-38-22-20-32)31-17-15-30(16-18-31)40-37-39-25-29-24-28(14-13-27-8-5-6-9-27)36(45)44(35(29)41-37)26-34-12-7-23-43(34)33-10-3-2-4-11-33;1-42(2)17-14-25-8-5-9-30(36)29(25)23-44-33-27(20-26(34(44)45)11-10-24-6-3-4-7-24)22-39-35(41-33)40-28-12-13-32(31(37)21-28)43-18-15-38-16-19-43;1-2-38-13-11-22-15-23-16-32-30(34-24-9-7-20(8-10-24)25-17-31-12-14-39-25)35-28(23)36(29(22)37)18-26-27(33-19-40-26)21-5-3-4-6-21;1-35(2)26(38)11-6-20-17-21-18-31-29(34-27(21)37(28(20)39)25-12-14-30-15-13-25)33-23-9-7-22(8-10-23)32-24-5-4-16-36(3)19-24;;;;/h2-4,7,10-12,15-18,23-25,27,32,38H,5-6,8-9,19-22,26H2,1H3,(H,39,40,41);5-6,8-9,12-13,20-22,38H,3-4,7,14-19,23H2,1-2H3,(H,39,40,41);7-10,15-16,19,21,25,31H,2-6,12,14,17-18H2,1H3,(H,32,34,35);7-10,12-15,17-18,24,32H,4-5,16,19H2,1-3H3,(H,31,33,34);4*1H
• InChIKey: VPPAAAQNPAVLEK-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 360.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.93
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen (CID 161364164) is 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen is CCOC#Cc1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(Cc2scnc2C2CCCC2)c1=O.CN(C)CCc1cccc(F)c1Cn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN(c1ccc(Nc2ncc3cc(C#CC4CCCC4)c(=O)n(Cc4cccn4-c4ccccc4)c3n2)cc1)C1CCNCC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(C#CC(=O)N(C)C)c(=O)n(-c5ccncc5)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

The InChIKey is VPPAAAQNPAVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O.C35H37F2N7O.C30H32N6O2S2.C29H30N8O2.4H2/c1-42(32-19-21-38-22-20-32)31-17-15-30(16-18-31)40-37-39-25-29-24-28(14-13-27-8-5-6-9-27)36(45)44(35(29)41-37)26-34-12-7-23-43(34)33-10-3-2-4-11-33;1-42(2)17-14-25-8-5-9-30(36)29(25)23-44-33-27(20-26(34(44)45)11-10-24-6-3-4-7-24)22-39-35(41-33)40-28-12-13-32(31(37)21-28)43-18-15-38-16-19-43;1-2-38-13-11-22-15-23-16-32-30(34-24-9-7-20(8-10-24)25-17-31-12-14-39-25)35-28(23)36(29(22)37)18-26-27(33-19-40-26)21-5-3-4-6-21;1-35(2)26(38)11-6-20-17-21-18-31-29(34-27(21)37(28(20)39)25-12-14-30-15-13-25)33-23-9-7-22(8-10-23)32-24-5-4-16-36(3)19-24;;;;/h2-4,7,10-12,15-18,23-25,27,32,38H,5-6,8-9,19-22,26H2,1H3,(H,39,40,41);5-6,8-9,12-13,20-22,38H,3-4,7,14-19,23H2,1-2H3,(H,39,40,41);7-10,15-16,19,21,25,31H,2-6,12,14,17-18H2,1H3,(H,32,34,35);7-10,12-15,17-18,24,32H,4-5,16,19H2,1-3H3,(H,31,33,34);4*1H.

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen?

6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen has a molecular weight of 2310.93 g/mol, XLogP of 20.21, 27 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-8-[[2-[2-(dimethylamino)ethyl]-6-fluorophenyl]methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(1-phenylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopentyl-1,3-thiazol-5-yl)methyl]-6-(2-ethoxyethynyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxo-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen is sourced from PubChem (CID 161364164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).