6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C129H137F7N30O12S8 — CID 161249138

About 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 161249138) has the molecular formula C129H137F7N30O12S8 and a molecular weight of 2689.23 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161249138
• Molecular Formula: C129H137F7N30O12S8
• Molecular Weight: 2689.23 g/mol
• Exact Mass: 2686.87
• IUPAC Name: 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CC)c2=O)s1.C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(C(C)C)c2=O)c1)c1cncs1.CN(c1ccc(Nc2ncc3cc(-c4cc(S(=O)(=O)c5ccncc5)cs4)c(=O)n(C4CCN(S(C)(O)O)CC4)c3n2)cc1)C1CCNCC1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H30F4N8O3S.C34H40N8O5S3.C33H37N7O2S2.C27H30F3N7O2S2/c1-22-31(42-21-47(22)51(49,50)26-8-3-2-4-9-26)27-17-24-19-41-34(43-25-11-12-30(29(36)18-25)45-15-13-40-14-16-45)44-32(24)46(33(27)48)20-23-7-5-6-10-28(23)35(37,38)39;1-40(26-7-13-35-14-8-26)25-5-3-24(4-6-25)38-34-37-21-23-19-30(31-20-29(22-48-31)50(46,47)28-9-15-36-16-10-28)33(43)42(32(23)39-34)27-11-17-41(18-12-27)49(2,44)45;1-21(2)40-31-23(16-29(32(40)41)28-17-27(11-6-22(28)3)44(5,42)30-19-34-20-43-30)18-35-33(38-31)37-25-9-7-24(8-10-25)36-26-12-14-39(4)15-13-26;1-4-37-23-17(12-21(25(37)38)24-31-14-22(40-24)41(3,39)16-27(28,29)30)13-32-26(35-23)34-19-9-7-18(8-10-19)33-20-6-5-11-36(2)15-20/h2-12,17-19,21,40H,13-16,20H2,1H3,(H,41,43,44);3-6,9-10,15-16,19-22,26-27,35,44-45H,7-8,11-14,17-18H2,1-2H3,(H,37,38,39);6-11,16-21,26,36H,5,12-15H2,1-4H3,(H,35,37,38);7-10,12-14,20,33H,3-6,11,15-16H2,1-2H3,(H,32,34,35)
• InChIKey: VBANSSNROHZSRT-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 502.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 33
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.23
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 161249138) is 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CC)c2=O)s1.C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(NC5CCN(C)CC5)cc4)nc3n(C(C)C)c2=O)c1)c1cncs1.CN(c1ccc(Nc2ncc3cc(-c4cc(S(=O)(=O)c5ccncc5)cs4)c(=O)n(C4CCN(S(C)(O)O)CC4)c3n2)cc1)C1CCNCC1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1ccccc1.

What is the InChIKey of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VBANSSNROHZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N8O3S.C34H40N8O5S3.C33H37N7O2S2.C27H30F3N7O2S2/c1-22-31(42-21-47(22)51(49,50)26-8-3-2-4-9-26)27-17-24-19-41-34(43-25-11-12-30(29(36)18-25)45-15-13-40-14-16-45)44-32(24)46(33(27)48)20-23-7-5-6-10-28(23)35(37,38)39;1-40(26-7-13-35-14-8-26)25-5-3-24(4-6-25)38-34-37-21-23-19-30(31-20-29(22-48-31)50(46,47)28-9-15-36-16-10-28)33(43)42(32(23)39-34)27-11-17-41(18-12-27)49(2,44)45;1-21(2)40-31-23(16-29(32(40)41)28-17-27(11-6-22(28)3)44(5,42)30-19-34-20-43-30)18-35-33(38-31)37-25-9-7-24(8-10-25)36-26-12-14-39(4)15-13-26;1-4-37-23-17(12-21(25(37)38)24-31-14-22(40-24)41(3,39)16-27(28,29)30)13-32-26(35-23)34-19-9-7-18(8-10-19)33-20-6-5-11-36(2)15-20/h2-12,17-19,21,40H,13-16,20H2,1H3,(H,41,43,44);3-6,9-10,15-16,19-22,26-27,35,44-45H,7-8,11-14,17-18H2,1-2H3,(H,37,38,39);6-11,16-21,26,36H,5,12-15H2,1-4H3,(H,35,37,38);7-10,12-14,20,33H,3-6,11,15-16H2,1-2H3,(H,32,34,35).

What are the key properties of 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2689.23 g/mol, XLogP of 22.18, 33 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(benzenesulfonyl)-5-methylimidazol-4-yl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(4-pyridin-4-ylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161249138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).