8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C126H139F4N29O15S6 — CID 160647292

About 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160647292) has the molecular formula C126H139F4N29O15S6 and a molecular weight of 2568.08 g/mol. Its IUPAC name is 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160647292
• Molecular Formula: C126H139F4N29O15S6
• Molecular Weight: 2568.08 g/mol
• Exact Mass: 2565.93
• IUPAC Name: 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2cncn2S(=O)(=O)CC(F)(F)F)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2occc2S(=O)c2ccccc2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(Cc2ccoc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccnn2S(=O)(=O)c2nccs2)c1=O
• InChI: InChI=1S/C35H37N5O4S.C34H38N6O5S.C29H33FN10O3S2.C28H31F3N8O3S2/c1-23(2)24(3)30-19-25-20-36-35(37-26-12-14-27(15-13-26)44-28-9-8-17-39(4)21-28)38-33(25)40(34(30)41)22-31-32(16-18-43-31)45(42)29-10-6-5-7-11-29;1-4-23(5-2)30-20-25-21-36-34(37-26-6-8-27(9-7-26)45-28-12-17-39(3)18-13-28)38-31(25)40(32(30)41)22-24-14-19-44-33(24)46(42,43)29-10-15-35-16-11-29;1-4-37(5-2)25-14-20-16-33-28(35-21-6-7-24(23(30)15-21)38-12-10-31-19(3)17-38)36-26(20)39(27(25)41)18-22-8-9-34-40(22)45(42,43)29-32-11-13-44-29;1-18(36(2)3)23-11-20-12-33-27(34-21-7-5-19(6-8-21)24-15-37(4)9-10-43-24)35-25(20)38(26(23)40)14-22-13-32-17-39(22)44(41,42)16-28(29,30)31/h5-7,10-16,18-20,23,28H,3,8-9,17,21-22H2,1-2,4H3,(H,36,37,38);6-11,14-16,19-21,23,28H,4-5,12-13,17-18,22H2,1-3H3,(H,36,37,38);6-9,11,13-16,19,31H,4-5,10,12,17-18H2,1-3H3,(H,33,35,36);5-8,11-13,17,24H,1,9-10,14-16H2,2-4H3,(H,33,34,35)
• InChIKey: RJYJHKYIOXLOQE-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 496.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 40
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2568.08
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

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-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160647292) is 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2cncn2S(=O)(=O)CC(F)(F)F)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2occc2S(=O)c2ccccc2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(Cc2ccoc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2ccnn2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RJYJHKYIOXLOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4S.C34H38N6O5S.C29H33FN10O3S2.C28H31F3N8O3S2/c1-23(2)24(3)30-19-25-20-36-35(37-26-12-14-27(15-13-26)44-28-9-8-17-39(4)21-28)38-33(25)40(34(30)41)22-31-32(16-18-43-31)45(42)29-10-6-5-7-11-29;1-4-23(5-2)30-20-25-21-36-34(37-26-6-8-27(9-7-26)45-28-12-17-39(3)18-13-28)38-31(25)40(32(30)41)22-24-14-19-44-33(24)46(42,43)29-10-15-35-16-11-29;1-4-37(5-2)25-14-20-16-33-28(35-21-6-7-24(23(30)15-21)38-12-10-31-19(3)17-38)36-26(20)39(27(25)41)18-22-8-9-34-40(22)45(42,43)29-32-11-13-44-29;1-18(36(2)3)23-11-20-12-33-27(34-21-7-5-19(6-8-21)24-15-37(4)9-10-43-24)35-25(20)38(26(23)40)14-22-13-32-17-39(22)44(41,42)16-28(29,30)31/h5-7,10-16,18-20,23,28H,3,8-9,17,21-22H2,1-2,4H3,(H,36,37,38);6-11,14-16,19-21,23,28H,4-5,12-13,17-18,22H2,1-3H3,(H,36,37,38);6-9,11,13-16,19,31H,4-5,10,12,17-18H2,1-3H3,(H,33,35,36);5-8,11-13,17,24H,1,9-10,14-16H2,2-4H3,(H,33,34,35).

What are the key properties of 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2568.08 g/mol, XLogP of 19.30, 40 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(benzenesulfinyl)furan-2-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[3-(2,2,2-trifluoroethylsulfonyl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-pentan-3-yl-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160647292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).