8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C132H130F8N25O8+ — CID 157137620

About 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157137620) has the molecular formula C132H130F8N25O8+ and a molecular weight of 2346.64 g/mol. Its IUPAC name is 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157137620
• Molecular Formula: C132H130F8N25O8+
• Molecular Weight: 2346.64 g/mol
• Exact Mass: 2345.04
• IUPAC Name: 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)n1cccc1Cn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.COCCc1ccoc1Cn1c(=O)c(C#Cc2ccccc2C)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(Cc3c[nH]c[n+]3C3CCCC3)c2=O)cc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1C(F)(F)F
• InChI: InChI=1S/C36H37N7O.C35H33F3N6O3.C34H40FN7O2.C27H19F4N5O2/c1-25-6-8-26(9-7-25)10-11-29-20-30-21-39-36(40-31-14-12-27(13-15-31)28-16-18-37-19-17-28)41-34(30)42(35(29)44)23-33-22-38-24-43(33)32-4-2-3-5-32;1-23-5-3-4-6-24(23)7-8-26-19-27-21-40-34(42-32(27)44(33(26)45)22-31-25(11-17-46-2)12-18-47-31)41-28-9-10-30(29(20-28)35(36,37)38)43-15-13-39-14-16-43;1-22(2)41-14-7-8-28(41)21-42-32-26(16-25(33(42)43)10-12-29-9-5-6-15-44-29)18-36-34(39-32)38-27-11-13-31(30(35)17-27)40-19-23(3)37-24(4)20-40;28-22-3-1-2-4-23(22)38-14-11-19-15-20-16-33-26(35-24(20)36(25(19)37)27(29,30)31)34-21-7-5-17(6-8-21)18-9-12-32-13-10-18/h6-9,12-15,20-22,24,28,32,37H,2-5,16-19,23H2,1H3,(H,39,40,41,44);3-6,9-10,12,18-21,39H,11,13-17,22H2,1-2H3,(H,40,41,42);7-8,11,13-14,16-18,22-24,29,37H,5-6,9,15,19-21H2,1-4H3,(H,36,38,39);1-9,15-16,32H,10,12-13H2,(H,33,34,35)/p+1/t;;23-,24+,29?
• InChIKey: BWMJLICEWZZGAA-AQHAAXNUSA-O
• XLogP: 21.12
• TPSA: 359.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.64
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157137620) is 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC(C)n1cccc1Cn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.COCCc1ccoc1Cn1c(=O)c(C#Cc2ccccc2C)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(Cc3c[nH]c[n+]3C3CCCC3)c2=O)cc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1C(F)(F)F.

What is the InChIKey of 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BWMJLICEWZZGAA-AQHAAXNUSA-O. The full InChI is InChI=1S/C36H37N7O.C35H33F3N6O3.C34H40FN7O2.C27H19F4N5O2/c1-25-6-8-26(9-7-25)10-11-29-20-30-21-39-36(40-31-14-12-27(13-15-31)28-16-18-37-19-17-28)41-34(30)42(35(29)44)23-33-22-38-24-43(33)32-4-2-3-5-32;1-23-5-3-4-6-24(23)7-8-26-19-27-21-40-34(42-32(27)44(33(26)45)22-31-25(11-17-46-2)12-18-47-31)41-28-9-10-30(29(20-28)35(36,37)38)43-15-13-39-14-16-43;1-22(2)41-14-7-8-28(41)21-42-32-26(16-25(33(42)43)10-12-29-9-5-6-15-44-29)18-36-34(39-32)38-27-11-13-31(30(35)17-27)40-19-23(3)37-24(4)20-40;28-22-3-1-2-4-23(22)38-14-11-19-15-20-16-33-26(35-24(20)36(25(19)37)27(29,30)31)34-21-7-5-17(6-8-21)18-9-12-32-13-10-18/h6-9,12-15,20-22,24,28,32,37H,2-5,16-19,23H2,1H3,(H,39,40,41,44);3-6,9-10,12,18-21,39H,11,13-17,22H2,1-2H3,(H,40,41,42);7-8,11,13-14,16-18,22-24,29,37H,5-6,9,15,19-21H2,1-4H3,(H,36,38,39);1-9,15-16,32H,10,12-13H2,(H,33,34,35)/p+1/t;;23-,24+,29?;.

What are the key properties of 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2346.64 g/mol, XLogP of 21.12, 24 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-cyclopentyl-1H-imidazol-3-ium-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(oxan-2-yl)ethynyl]-8-[(1-propan-2-ylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethyl)furan-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157137620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).