8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C132H132F3N33O12S8 — CID 161101312

About 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161101312) has the molecular formula C132H132F3N33O12S8 and a molecular weight of 2686.26 g/mol. Its IUPAC name is 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161101312
• Molecular Formula: C132H132F3N33O12S8
• Molecular Weight: 2686.26 g/mol
• Exact Mass: 2683.85
• IUPAC Name: 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3nccnc3S(=O)c3ccccc3)c2=O)CCC1.CN1CCC(Oc2ccc(Nc3ncc4cc(Nc5cccnc5)c(=O)n(Cc5nnn(C)c5S(=O)CC(F)(F)F)c4n3)cc2)CC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2nccs2)c1=O
• InChI: InChI=1S/C36H36N8O4S.C36H38N8O2S.C30H31F3N10O3S.C30H27N7O3S5/c1-24-7-4-5-9-30(24)31-19-25-20-38-36(39-26-10-12-27(13-11-26)48-28-8-6-18-42(2)21-28)40-34(25)44(35(31)45)22-32-33(23-43(3)41-32)49(46,47)29-14-16-37-17-15-29;1-24-8-6-12-30(24)31-20-25-21-40-36(41-26-13-15-27(16-14-26)43(2)28-9-7-17-37-22-28)42-33(25)44(35(31)45)23-32-34(39-19-18-38-32)47(46)29-10-4-3-5-11-29;1-41-12-9-23(10-13-41)46-22-7-5-20(6-8-22)37-29-35-15-19-14-24(36-21-4-3-11-34-16-21)27(44)43(26(19)38-29)17-25-28(42(2)40-39-25)47(45)18-30(31,32)33;1-18-25(33-17-44-18)23-13-21-14-32-29(34-22-5-3-19(4-6-22)24-16-36(2)9-12-41-24)35-26(21)37(27(23)38)15-20-7-10-42-28(20)45(39,40)30-31-8-11-43-30/h4-5,7,9-17,19-20,23,28H,6,8,18,21-22H2,1-3H3,(H,38,39,40);3-5,10-11,13-16,18-21,28,37H,6-9,12,17,22-23H2,1-2H3,(H,40,41,42);3-8,11,14-16,23,36H,9-10,12-13,17-18H2,1-2H3,(H,35,37,38);3-8,10-11,13-14,17,24H,9,12,15-16H2,1-2H3,(H,32,34,35)
• InChIKey: UILNOWBREAFYNX-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 523.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 36
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.26
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161101312) is 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(Cc3nccnc3S(=O)c3ccccc3)c2=O)CCC1.CN1CCC(Oc2ccc(Nc3ncc4cc(Nc5cccnc5)c(=O)n(Cc5nnn(C)c5S(=O)CC(F)(F)F)c4n3)cc2)CC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ccsc2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UILNOWBREAFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O4S.C36H38N8O2S.C30H31F3N10O3S.C30H27N7O3S5/c1-24-7-4-5-9-30(24)31-19-25-20-38-36(39-26-10-12-27(13-11-26)48-28-8-6-18-42(2)21-28)40-34(25)44(35(31)45)22-32-33(23-43(3)41-32)49(46,47)29-14-16-37-17-15-29;1-24-8-6-12-30(24)31-20-25-21-40-36(41-26-13-15-27(16-14-26)43(2)28-9-7-17-37-22-28)42-33(25)44(35(31)45)23-32-34(39-19-18-38-32)47(46)29-10-4-3-5-11-29;1-41-12-9-23(10-13-41)46-22-7-5-20(6-8-22)37-29-35-15-19-14-24(36-21-4-3-11-34-16-21)27(44)43(26(19)38-29)17-25-28(42(2)40-39-25)47(45)18-30(31,32)33;1-18-25(33-17-44-18)23-13-21-14-32-29(34-22-5-3-19(4-6-22)24-16-36(2)9-12-41-24)35-26(21)37(27(23)38)15-20-7-10-42-28(20)45(39,40)30-31-8-11-43-30/h4-5,7,9-17,19-20,23,28H,6,8,18,21-22H2,1-3H3,(H,38,39,40);3-5,10-11,13-16,18-21,28,37H,6-9,12,17,22-23H2,1-2H3,(H,40,41,42);3-8,11,14-16,23,36H,9-10,12-13,17-18H2,1-2H3,(H,35,37,38);3-8,10-11,13-14,17,24H,9,12,15-16H2,1-2H3,(H,32,34,35).

What are the key properties of 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2686.26 g/mol, XLogP of 20.76, 36 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(benzenesulfinyl)pyrazin-2-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(1-methyl-4-pyridin-4-ylsulfonylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[1-methyl-5-(2,2,2-trifluoroethylsulfinyl)triazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfonyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161101312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).