8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C124H147F4N29O9S — CID 158240940

About 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158240940) has the molecular formula C124H147F4N29O9S and a molecular weight of 2295.79 g/mol. Its IUPAC name is 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158240940
• Molecular Formula: C124H147F4N29O9S
• Molecular Weight: 2295.79 g/mol
• Exact Mass: 2294.16
• IUPAC Name: 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CC(C)c1ncsc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CCN(C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(CCOC)c1=O)CC.CN1CCC(Nc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(Cc5ccoc5C5CCCC5)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5occc5C(F)(F)F)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H42N6O3.C31H29F3N8O2.C29H31FN8O2S.C28H37N7O2.4H2/c1-41-18-15-31(16-19-41)38-29-10-12-30(13-11-29)39-36-37-23-28-22-26(9-14-32-8-4-5-20-44-32)35(43)42(34(28)40-36)24-27-17-21-45-33(27)25-6-2-3-7-25;1-40-13-3-4-24(18-40)37-22-6-8-23(9-7-22)38-30-36-17-21-16-20(5-10-27-35-12-14-41(27)2)29(43)42(28(21)39-30)19-26-25(11-15-44-26)31(32,33)34;1-18(2)26-24(41-17-33-26)16-38-27-20(13-19(28(38)40)5-8-25(39)36(3)4)15-32-29(35-27)34-21-6-7-23(22(30)14-21)37-11-9-31-10-12-37;1-5-34(6-2)16-13-21-19-22-20-30-28(32-26(22)35(27(21)36)17-18-37-4)31-23-7-9-24(10-8-23)33(3)25-11-14-29-15-12-25;;;;/h10-13,17,21-23,25,31-32,38H,2-8,15-16,18-20,24H2,1H3,(H,37,39,40);6-9,11-12,14-17,24,37H,3-4,13,18-19H2,1-2H3,(H,36,38,39);6-7,13-15,17-18,31H,9-12,16H2,1-4H3,(H,32,34,35);7-10,19-20,25,29H,5-6,11-12,14-15,17-18H2,1-4H3,(H,30,31,32);4*1H
• InChIKey: GFNMGKHTOMATIJ-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 399.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.79
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158240940) is 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC(C)c1ncsc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CCN(C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(CCOC)c1=O)CC.CN1CCC(Nc2ccc(Nc3ncc4cc(C#CC5CCCCO5)c(=O)n(Cc5ccoc5C5CCCC5)c4n3)cc2)CC1.CN1CCCC(Nc2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5occc5C(F)(F)F)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is GFNMGKHTOMATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3.C31H29F3N8O2.C29H31FN8O2S.C28H37N7O2.4H2/c1-41-18-15-31(16-19-41)38-29-10-12-30(13-11-29)39-36-37-23-28-22-26(9-14-32-8-4-5-20-44-32)35(43)42(34(28)40-36)24-27-17-21-45-33(27)25-6-2-3-7-25;1-40-13-3-4-24(18-40)37-22-6-8-23(9-7-22)38-30-36-17-21-16-20(5-10-27-35-12-14-41(27)2)29(43)42(28(21)39-30)19-26-25(11-15-44-26)31(32,33)34;1-18(2)26-24(41-17-33-26)16-38-27-20(13-19(28(38)40)5-8-25(39)36(3)4)15-32-29(35-27)34-21-6-7-23(22(30)14-21)37-11-9-31-10-12-37;1-5-34(6-2)16-13-21-19-22-20-30-28(32-26(22)35(27(21)36)17-18-37-4)31-23-7-9-24(10-8-23)33(3)25-11-14-29-15-12-25;;;;/h10-13,17,21-23,25,31-32,38H,2-8,15-16,18-20,24H2,1H3,(H,37,39,40);6-9,11-12,14-17,24,37H,3-4,13,18-19H2,1-2H3,(H,36,38,39);6-7,13-15,17-18,31H,9-12,16H2,1-4H3,(H,32,34,35);7-10,19-20,25,29H,5-6,11-12,14-15,17-18H2,1-4H3,(H,30,31,32);4*1H.

What are the key properties of 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2295.79 g/mol, XLogP of 18.25, 28 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-cyclopentylfuran-3-yl)methyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-(2-methoxyethyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxo-8-[(4-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[[3-(trifluoromethyl)furan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).