6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate

C128H138F3N29O8S — CID 159281053

About 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate

6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate (PubChem CID 159281053) has the molecular formula C128H138F3N29O8S and a molecular weight of 2299.77 g/mol. Its IUPAC name is 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate.

Molecular Properties

• Compound Name: 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate
• PubChem CID: 159281053
• Molecular Formula: C128H138F3N29O8S
• Molecular Weight: 2299.77 g/mol
• Exact Mass: 2298.10
• IUPAC Name: 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate
• SMILES: CCn1c(=O)c(-c2ncn(-c3ccoc3)c2C)cc2cnc(Nc3ccc(CC4CCNCC4)cc3)nc21.Cc1cc(-c2cnco2)ccc1-c1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(C(C)C)c1=O.Cc1cc(Nc2ncc3cc(-c4nc(C5=CCC=C5)cn4C)c(=O)n(C4CCN(S(C)=O)CC4)c3n2)ccc1N1CCNCC1.O.O=c1c(-c2cnc(C3CC3)nc2)cc2cnc(Nc3ccc(CC4CCCNC4)cc3)nc2n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C34H32F3N7O.C33H39N9O2S.C32H34N6O2.C29H31N7O2.H2O/c35-34(36,37)29-6-2-1-5-24(29)20-44-31-25(15-28(32(44)45)26-18-39-30(40-19-26)23-9-10-23)17-41-33(43-31)42-27-11-7-21(8-12-27)14-22-4-3-13-38-16-22;1-22-18-25(8-9-29(22)40-16-12-34-13-17-40)36-33-35-20-24-19-27(31-37-28(21-39(31)2)23-6-4-5-7-23)32(43)42(30(24)38-33)26-10-14-41(15-11-26)45(3)44;1-20(2)38-30-25(15-28(31(38)39)27-10-7-24(13-21(27)3)29-17-33-19-40-29)16-34-32(36-30)35-26-8-5-22(6-9-26)14-23-11-12-37(4)18-23;1-3-35-27-22(15-25(28(35)37)26-19(2)36(18-32-26)24-10-13-38-17-24)16-31-29(34-27)33-23-6-4-20(5-7-23)14-21-8-11-30-12-9-21;/h1-2,5-8,11-12,15,17-19,22-23,38H,3-4,9-10,13-14,16,20H2,(H,41,42,43);4,6-9,18-21,26,34H,5,10-17H2,1-3H3,(H,35,36,38);5-10,13,15-17,19-20,23H,11-12,14,18H2,1-4H3,(H,34,35,36);4-7,10,13,15-18,21,30H,3,8-9,11-12,14H2,1-2H3,(H,31,33,34);1H2
• InChIKey: YXEUKFQGNMBJSM-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 434.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.77
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate?

The IUPAC name of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate (CID 159281053) is 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate.

What is the SMILES notation for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate?

The canonical SMILES for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate is CCn1c(=O)c(-c2ncn(-c3ccoc3)c2C)cc2cnc(Nc3ccc(CC4CCNCC4)cc3)nc21.Cc1cc(-c2cnco2)ccc1-c1cc2cnc(Nc3ccc(CC4CCN(C)C4)cc3)nc2n(C(C)C)c1=O.Cc1cc(Nc2ncc3cc(-c4nc(C5=CCC=C5)cn4C)c(=O)n(C4CCN(S(C)=O)CC4)c3n2)ccc1N1CCNCC1.O.O=c1c(-c2cnc(C3CC3)nc2)cc2cnc(Nc3ccc(CC4CCCNC4)cc3)nc2n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate?

The InChIKey is YXEUKFQGNMBJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O.C33H39N9O2S.C32H34N6O2.C29H31N7O2.H2O/c35-34(36,37)29-6-2-1-5-24(29)20-44-31-25(15-28(32(44)45)26-18-39-30(40-19-26)23-9-10-23)17-41-33(43-31)42-27-11-7-21(8-12-27)14-22-4-3-13-38-16-22;1-22-18-25(8-9-29(22)40-16-12-34-13-17-40)36-33-35-20-24-19-27(31-37-28(21-39(31)2)23-6-4-5-7-23)32(43)42(30(24)38-33)26-10-14-41(15-11-26)45(3)44;1-20(2)38-30-25(15-28(31(38)39)27-10-7-24(13-21(27)3)29-17-33-19-40-29)16-34-32(36-30)35-26-8-5-22(6-9-26)14-23-11-12-37(4)18-23;1-3-35-27-22(15-25(28(35)37)26-19(2)36(18-32-26)24-10-13-38-17-24)16-31-29(34-27)33-23-6-4-20(5-7-23)14-21-8-11-30-12-9-21;/h1-2,5-8,11-12,15,17-19,22-23,38H,3-4,9-10,13-14,16,20H2,(H,41,42,43);4,6-9,18-21,26,34H,5,10-17H2,1-3H3,(H,35,36,38);5-10,13,15-17,19-20,23H,11-12,14,18H2,1-4H3,(H,34,35,36);4-7,10,13,15-18,21,30H,3,8-9,11-12,14H2,1-2H3,(H,31,33,34);1H2.

What are the key properties of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate?

6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate has a molecular weight of 2299.77 g/mol, XLogP of 20.67, 29 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylpyrimidin-5-yl)-2-[4-(piperidin-3-ylmethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)methyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;hydrate is sourced from PubChem (CID 159281053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).