8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C121H134F3N31O14S4 — CID 158903338

About 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158903338) has the molecular formula C121H134F3N31O14S4 and a molecular weight of 2431.87 g/mol. Its IUPAC name is 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158903338
• Molecular Formula: C121H134F3N31O14S4
• Molecular Weight: 2431.87 g/mol
• Exact Mass: 2429.96
• IUPAC Name: 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2ccnn2S(=O)(=O)CCN(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2nccn2S(=O)(=O)c2ccccc2)c1=O)C(C)C.C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C32H34N8O3S.C31H34N8O4S.C31H38N8O3S.C27H28F3N7O4S/c1-22(2)23(3)28-19-24-20-35-32(36-25-9-11-26(12-10-25)38-16-13-33-14-17-38)37-30(24)39(31(28)41)21-29-34-15-18-40(29)44(42,43)27-7-5-4-6-8-27;1-3-20(4-2)27-15-21-16-34-31(37-24-7-5-23(6-8-24)36-25-9-12-33-18-25)38-28(21)39(29(27)40)19-22-17-35-43-30(22)44(41,42)26-10-13-32-14-11-26;1-21(22-6-7-22)28-17-25-19-33-31(35-26-10-8-23(9-11-26)24-5-4-13-32-18-24)36-29(25)38(30(28)40)20-27-12-14-34-39(27)43(41,42)16-15-37(2)3;1-16(36(2)3)21-10-17-11-32-26(34-18-4-6-19(7-5-18)41-20-8-9-31-12-20)35-23(17)37(25(21)38)13-22-24(33-15-40-22)42(39)14-27(28,29)30/h4-12,15,18-20,22,33H,3,13-14,16-17,21H2,1-2H3,(H,35,36,37);5-8,10-11,13-17,20,25,33,36H,3-4,9,12,18-19H2,1-2H3,(H,34,37,38);8-12,14,17,19,22,24,32H,1,4-7,13,15-16,18,20H2,2-3H3,(H,33,35,36);4-7,10-11,15,20,31H,1,8-9,12-14H2,2-3H3,(H,32,34,35)
• InChIKey: JFSLQLMOWMSAET-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 538.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 41
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2431.87
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158903338) is 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2ccnn2S(=O)(=O)CCN(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2nccn2S(=O)(=O)c2ccccc2)c1=O)C(C)C.C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JFSLQLMOWMSAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3S.C31H34N8O4S.C31H38N8O3S.C27H28F3N7O4S/c1-22(2)23(3)28-19-24-20-35-32(36-25-9-11-26(12-10-25)38-16-13-33-14-17-38)37-30(24)39(31(28)41)21-29-34-15-18-40(29)44(42,43)27-7-5-4-6-8-27;1-3-20(4-2)27-15-21-16-34-31(37-24-7-5-23(6-8-24)36-25-9-12-33-18-25)38-28(21)39(29(27)40)19-22-17-35-43-30(22)44(41,42)26-10-13-32-14-11-26;1-21(22-6-7-22)28-17-25-19-33-31(35-26-10-8-23(9-11-26)24-5-4-13-32-18-24)36-29(25)38(30(28)40)20-27-12-14-34-39(27)43(41,42)16-15-37(2)3;1-16(36(2)3)21-10-17-11-32-26(34-18-4-6-19(7-5-18)41-20-8-9-31-12-20)35-23(17)37(25(21)38)13-22-24(33-15-40-22)42(39)14-27(28,29)30/h4-12,15,18-20,22,33H,3,13-14,16-17,21H2,1-2H3,(H,35,36,37);5-8,10-11,13-17,20,25,33,36H,3-4,9,12,18-19H2,1-2H3,(H,34,37,38);8-12,14,17,19,22,24,32H,1,4-7,13,15-16,18,20H2,2-3H3,(H,33,35,36);4-7,10-11,15,20,31H,1,8-9,12-14H2,2-3H3,(H,32,34,35).

What are the key properties of 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2431.87 g/mol, XLogP of 15.50, 41 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(benzenesulfonyl)imidazol-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-8-[[2-[2-(dimethylamino)ethylsulfonyl]pyrazol-3-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).