8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C153H167FN40O6S — CID 160557471

About 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160557471) has the molecular formula C153H167FN40O6S and a molecular weight of 2713.36 g/mol. Its IUPAC name is 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160557471
• Molecular Formula: C153H167FN40O6S
• Molecular Weight: 2713.36 g/mol
• Exact Mass: 2711.37
• IUPAC Name: 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnncc2C2=CCCC2)c1=O.C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccn(C)c2-c2nccs2)c1=O)C1CC1.C=C/C(Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21)=C(\N=C)C1CCNC1.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2nccnc2-c2ccncc2)c1=O.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncccc1C1CC1
• InChI: InChI=1S/C33H36N8OS.C32H40N8O.C31H33N9O2.C31H32N8O.C26H26FN7O/c1-21(22-6-7-22)28-17-24-18-36-33(37-25-8-10-26(11-9-25)40(3)27-5-4-13-34-19-27)38-30(24)41(32(28)42)20-23-12-15-39(2)29(23)31-35-14-16-43-31;1-4-21(29(33-2)23-13-14-34-17-23)19-40-30-24(16-28(31(40)41)22-7-8-22)18-35-32(38-30)37-26-11-9-25(10-12-26)36-27-6-5-15-39(3)20-27;1-3-42-27-18-22-19-35-31(37-24-6-4-23(5-7-24)36-25-10-16-39(2)17-11-25)38-29(22)40(30(27)41)20-26-28(34-15-14-33-26)21-8-12-32-13-9-21;1-3-21-16-23-17-33-31(36-25-8-10-26(11-9-25)38(2)27-12-14-32-15-13-27)37-29(23)39(30(21)40)20-24-18-34-35-19-28(24)22-6-4-5-7-22;27-21-14-19(6-7-23(21)33-12-10-28-11-13-33)31-26-30-15-18-5-8-24(35)34(25(18)32-26)16-22-20(17-3-4-17)2-1-9-29-22/h8-12,14-18,22,27,34H,1,4-7,13,19-20H2,2-3H3,(H,36,37,38);4,9-12,16,18,22-23,27,34,36H,1-2,5-8,13-15,17,19-20H2,3H3,(H,35,37,38);4-9,12-15,18-19,25,36H,3,10-11,16-17,20H2,1-2H3,(H,35,37,38);1,6,8-11,16-19,27,32H,4-5,7,12-15,20H2,2H3,(H,33,36,37);1-2,5-9,14-15,17,28H,3-4,10-13,16H2,(H,30,31,32)/b;29-21+
• InChIKey: QYWIFFUAQJGRCR-CXJHPEQPSA-N
• XLogP: 22.18
• TPSA: 504.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 41
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2713.36
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160557471) is 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnncc2C2=CCCC2)c1=O.C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2ccn(C)c2-c2nccs2)c1=O)C1CC1.C=C/C(Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc21)=C(\N=C)C1CCNC1.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2nccnc2-c2ccncc2)c1=O.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncccc1C1CC1.

What is the InChIKey of 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QYWIFFUAQJGRCR-CXJHPEQPSA-N. The full InChI is InChI=1S/C33H36N8OS.C32H40N8O.C31H33N9O2.C31H32N8O.C26H26FN7O/c1-21(22-6-7-22)28-17-24-18-36-33(37-25-8-10-26(11-9-25)40(3)27-5-4-13-34-19-27)38-30(24)41(32(28)42)20-23-12-15-39(2)29(23)31-35-14-16-43-31;1-4-21(29(33-2)23-13-14-34-17-23)19-40-30-24(16-28(31(40)41)22-7-8-22)18-35-32(38-30)37-26-11-9-25(10-12-26)36-27-6-5-15-39(3)20-27;1-3-42-27-18-22-19-35-31(37-24-6-4-23(5-7-24)36-25-10-16-39(2)17-11-25)38-29(22)40(30(27)41)20-26-28(34-15-14-33-26)21-8-12-32-13-9-21;1-3-21-16-23-17-33-31(36-25-8-10-26(11-9-25)38(2)27-12-14-32-15-13-27)37-29(23)39(30(21)40)20-24-18-34-35-19-28(24)22-6-4-5-7-22;27-21-14-19(6-7-23(21)33-12-10-28-11-13-33)31-26-30-15-18-5-8-24(35)34(25(18)32-26)16-22-20(17-3-4-17)2-1-9-29-22/h8-12,14-18,22,27,34H,1,4-7,13,19-20H2,2-3H3,(H,36,37,38);4,9-12,16,18,22-23,27,34,36H,1-2,5-8,13-15,17,19-20H2,3H3,(H,35,37,38);4-9,12-15,18-19,25,36H,3,10-11,16-17,20H2,1-2H3,(H,35,37,38);1,6,8-11,16-19,27,32H,4-5,7,12-15,20H2,2H3,(H,33,36,37);1-2,5-9,14-15,17,28H,3-4,10-13,16H2,(H,30,31,32)/b;29-21+;;;.

What are the key properties of 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2713.36 g/mol, XLogP of 22.18, 41 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-(cyclopenten-1-yl)pyridazin-4-yl]methyl]-6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[1-methyl-2-(1,3-thiazol-2-yl)pyrrol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[(2E)-2-[(methylideneamino)-pyrrolidin-3-ylmethylidene]but-3-enyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(3-pyridin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160557471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).