8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C120H123ClF4N24O5 — CID 158529370

About 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158529370) has the molecular formula C120H123ClF4N24O5 and a molecular weight of 2092.91 g/mol. Its IUPAC name is 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158529370
• Molecular Formula: C120H123ClF4N24O5
• Molecular Weight: 2092.91 g/mol
• Exact Mass: 2090.97
• IUPAC Name: 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)n1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21.CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ncccc2CC)c1=O.Cc1ccccc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1cnccc1Cl
• InChI: InChI=1S/C32H35FN6O.C30H27ClN6O.C30H30F3N7O2.C28H31N5O/c1-20(2)10-11-24-14-26-16-34-32(37-30(26)39(31(24)40)19-25-9-7-6-8-21(25)3)36-27-12-13-29(28(33)15-27)38-17-22(4)35-23(5)18-38;31-27-12-14-33-17-25(27)19-37-28-24(15-22(29(37)38)6-5-20-3-1-2-4-20)18-34-30(36-28)35-26-9-7-21(8-10-26)23-11-13-32-16-23;1-3-20-6-5-10-35-25(20)19-40-27-22(16-21(28(40)41)9-15-42-4-2)18-36-29(38-27)37-23-7-8-26(24(17-23)30(31,32)33)39-13-11-34-12-14-39;1-19(2)33-26-24(17-23(27(33)34)8-7-20-5-3-4-6-20)18-30-28(32-26)31-25-11-9-21(10-12-25)22-13-15-29-16-14-22/h6-9,12-16,20,22-23,35H,17-19H2,1-5H3,(H,34,36,37);3,7-10,12,14-15,17-18,23,32H,1-2,4,11,13,16,19H2,(H,34,35,36);5-8,10,16-18,34H,3-4,11-14,19H2,1-2H3,(H,36,37,38);9-13,17-20,29H,3-6,14-16H2,1-2H3,(H,30,31,32)/t22-,23+
• InChIKey: HNEGUDUKOURTMG-GQOINVLUSA-N
• XLogP: 19.74
• TPSA: 328.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.91
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158529370) is 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc21.CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ncccc2CC)c1=O.Cc1ccccc1Cn1c(=O)c(C#CC(C)C)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1cnccc1Cl.

What is the InChIKey of 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HNEGUDUKOURTMG-GQOINVLUSA-N. The full InChI is InChI=1S/C32H35FN6O.C30H27ClN6O.C30H30F3N7O2.C28H31N5O/c1-20(2)10-11-24-14-26-16-34-32(37-30(26)39(31(24)40)19-25-9-7-6-8-21(25)3)36-27-12-13-29(28(33)15-27)38-17-22(4)35-23(5)18-38;31-27-12-14-33-17-25(27)19-37-28-24(15-22(29(37)38)6-5-20-3-1-2-4-20)18-34-30(36-28)35-26-9-7-21(8-10-26)23-11-13-32-16-23;1-3-20-6-5-10-35-25(20)19-40-27-22(16-21(28(40)41)9-15-42-4-2)18-36-29(38-27)37-23-7-8-26(24(17-23)30(31,32)33)39-13-11-34-12-14-39;1-19(2)33-26-24(17-23(27(33)34)8-7-20-5-3-4-6-20)18-30-28(32-26)31-25-11-9-21(10-12-25)22-13-15-29-16-14-22/h6-9,12-16,20,22-23,35H,17-19H2,1-5H3,(H,34,36,37);3,7-10,12,14-15,17-18,23,32H,1-2,4,11,13,16,19H2,(H,34,35,36);5-8,10,16-18,34H,3-4,11-14,19H2,1-2H3,(H,36,37,38);9-13,17-20,29H,3-6,14-16H2,1-2H3,(H,30,31,32)/t22-,23+;;;.

What are the key properties of 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2092.91 g/mol, XLogP of 19.74, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-chloro-3-pyridinyl)methyl]-6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-propan-2-yl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-ynyl)-8-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(3-ethyl-2-pyridinyl)methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158529370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).