8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C122H128F3N33O7 — CID 157188198

About 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157188198) has the molecular formula C122H128F3N33O7 and a molecular weight of 2225.58 g/mol. Its IUPAC name is 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157188198
• Molecular Formula: C122H128F3N33O7
• Molecular Weight: 2225.58 g/mol
• Exact Mass: 2224.06
• IUPAC Name: 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2cnncc2-n2cccn2)c1=O)CC.COCCc1ncncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.Cn1ccnc1C#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccnc2C(F)(F)F)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C32H34N10O.C31H34N8O3.C30H26F3N9O.C29H34N6O2/c1-4-40(5-2)16-12-24-17-26-18-33-32(37-28-9-7-23(8-10-28)25-11-15-39(3)21-25)38-30(26)41(31(24)43)22-27-19-34-35-20-29(27)42-14-6-13-36-42;1-38(2)28(40)9-6-23-16-24-18-34-31(36-26-7-4-21(5-8-26)22-10-13-32-14-11-22)37-29(24)39(30(23)41)19-25-17-33-20-35-27(25)12-15-42-3;1-41-14-13-36-25(41)9-6-20-15-22-17-38-29(39-23-7-4-19(5-8-23)21-3-2-10-34-16-21)40-27(22)42(28(20)43)18-24-26(30(31,32)33)37-12-11-35-24;36-28-21(8-13-26-7-3-4-18-37-26)19-22-20-31-29(33-27(22)35(28)25-5-1-2-6-25)32-23-9-11-24(12-10-23)34-16-14-30-15-17-34/h6-10,13-14,17-20,25H,4-5,11,15,21-22H2,1-3H3,(H,33,37,38);4-5,7-8,16-18,20,22,32H,10-15,19H2,1-3H3,(H,34,36,37);4-5,7-8,11-15,17,21,34H,2-3,10,16,18H2,1H3,(H,38,39,40);9-12,19-20,25-26,30H,1-7,14-18H2,(H,31,32,33)
• InChIKey: APJKOGHIKDTXNQ-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 436.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2225.58
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

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-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157188198) is 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CCN(C#Cc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2cnncc2-n2cccn2)c1=O)CC.COCCc1ncncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.Cn1ccnc1C#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccnc2C(F)(F)F)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is APJKOGHIKDTXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10O.C31H34N8O3.C30H26F3N9O.C29H34N6O2/c1-4-40(5-2)16-12-24-17-26-18-33-32(37-28-9-7-23(8-10-28)25-11-15-39(3)21-25)38-30(26)41(31(24)43)22-27-19-34-35-20-29(27)42-14-6-13-36-42;1-38(2)28(40)9-6-23-16-24-18-34-31(36-26-7-4-21(5-8-26)22-10-13-32-14-11-22)37-29(24)39(30(23)41)19-25-17-33-20-35-27(25)12-15-42-3;1-41-14-13-36-25(41)9-6-20-15-22-17-38-29(39-23-7-4-19(5-8-23)21-3-2-10-34-16-21)40-27(22)42(28(20)43)18-24-26(30(31,32)33)37-12-11-35-24;36-28-21(8-13-26-7-3-4-18-37-26)19-22-20-31-29(33-27(22)35(28)25-5-1-2-6-25)32-23-9-11-24(12-10-23)34-16-14-30-15-17-34/h6-10,13-14,17-20,25H,4-5,11,15,21-22H2,1-3H3,(H,33,37,38);4-5,7-8,16-18,20,22,32H,10-15,19H2,1-3H3,(H,34,36,37);4-5,7-8,11-15,17,21,34H,2-3,10,16,18H2,1H3,(H,38,39,40);9-12,19-20,25-26,30H,1-7,14-18H2,(H,31,32,33).

What are the key properties of 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2225.58 g/mol, XLogP of 14.07, 25 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-6-[2-(oxan-2-yl)ethynyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(5-pyrazol-1-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[4-(2-methoxyethyl)pyrimidin-5-yl]methyl]-7-oxo-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[3-(trifluoromethyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157188198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).