6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C86H94BrF4N25O8S4 — CID 157439282

About 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157439282) has the molecular formula C86H94BrF4N25O8S4 and a molecular weight of 1890.03 g/mol. Its IUPAC name is 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157439282
• Molecular Formula: C86H94BrF4N25O8S4
• Molecular Weight: 1890.03 g/mol
• Exact Mass: 1887.57
• IUPAC Name: 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2S(=O)(=O)CC(F)(F)F)c1=O)N(C)C.CCN(CC)c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cncnc2S(=O)c2nccs2)c1=O.CN1CCCC(Nc2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5cnccc5S(C)(=O)=O)c4n3)cc2)C1
• InChI: InChI=1S/C31H36N10O2S2.C29H30F4N8O3S.C26H28BrN7O3S/c1-4-40(5-2)26-16-21-18-35-30(37-23-6-8-24(9-7-23)39(3)25-10-12-32-13-11-25)38-27(21)41(29(26)42)19-22-17-33-20-36-28(22)45(43)31-34-14-15-44-31;1-18(39(2)3)21-13-19-15-36-28(37-20-6-7-24(22(30)14-20)40-11-9-34-10-12-40)38-26(19)41(27(21)42)16-23-25(5-4-8-35-23)45(43,44)17-29(31,32)33;1-33-11-3-4-21(16-33)30-19-5-7-20(8-6-19)31-26-29-14-17-12-22(27)25(35)34(24(17)32-26)15-18-13-28-10-9-23(18)38(2,36)37/h6-9,14-18,20,25,32H,4-5,10-13,19H2,1-3H3,(H,35,37,38);4-8,13-15,34H,1,9-12,16-17H2,2-3H3,(H,36,37,38);5-10,12-14,21,30H,3-4,11,15-16H2,1-2H3,(H,29,31,32)
• InChIKey: BRLYXXILJSFDQC-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 381.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.03
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157439282) is 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2S(=O)(=O)CC(F)(F)F)c1=O)N(C)C.CCN(CC)c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cncnc2S(=O)c2nccs2)c1=O.CN1CCCC(Nc2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5cnccc5S(C)(=O)=O)c4n3)cc2)C1.

What is the InChIKey of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BRLYXXILJSFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O2S2.C29H30F4N8O3S.C26H28BrN7O3S/c1-4-40(5-2)26-16-21-18-35-30(37-23-6-8-24(9-7-23)39(3)25-10-12-32-13-11-25)38-27(21)41(29(26)42)19-22-17-33-20-36-28(22)45(43)31-34-14-15-44-31;1-18(39(2)3)21-13-19-15-36-28(37-20-6-7-24(22(30)14-20)40-11-9-34-10-12-40)38-26(19)41(27(21)42)16-23-25(5-4-8-35-23)45(43,44)17-29(31,32)33;1-33-11-3-4-21(16-33)30-19-5-7-20(8-6-19)31-26-29-14-17-12-22(27)25(35)34(24(17)32-26)15-18-13-28-10-9-23(18)38(2,36)37/h6-9,14-18,20,25,32H,4-5,10-13,19H2,1-3H3,(H,35,37,38);4-8,13-15,34H,1,9-12,16-17H2,2-3H3,(H,36,37,38);5-10,12-14,21,30H,3-4,11,15-16H2,1-2H3,(H,29,31,32).

What are the key properties of 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1890.03 g/mol, XLogP of 11.08, 27 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(4-methylsulfonyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-ylsulfinyl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157439282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).