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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C103H106F3N25O9S3 — CID 158852561

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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158852561) has the molecular formula C103H106F3N25O9S3 and a molecular weight of 1991.34 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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158852561
• Molecular Formula: C103H106F3N25O9S3
• Molecular Weight: 1991.34 g/mol
• Exact Mass: 1989.77
• 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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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(Cc5ncn(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
• InChI: InChI=1S/C36H36N8O4S.C36H38N8O2S.C31H32F3N9O3S/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;1-41-12-9-24(10-13-41)46-23-7-5-21(6-8-23)39-30-36-15-20-14-25(38-22-4-3-11-35-16-22)28(44)43(27(20)40-30)17-26-29(42(2)19-37-26)47(45)18-31(32,33)34/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);3-8,11,14-16,19,24,38H,9-10,12-13,17-18H2,1-2H3,(H,36,39,40)
• InChIKey: IZQLPPDTOCFURU-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 387.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.34
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 158852561) 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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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(Cc5ncn(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.

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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IZQLPPDTOCFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O4S.C36H38N8O2S.C31H32F3N9O3S/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;1-41-12-9-24(10-13-41)46-23-7-5-21(6-8-23)39-30-36-15-20-14-25(38-22-4-3-11-35-16-22)28(44)43(27(20)40-30)17-26-29(42(2)19-37-26)47(45)18-31(32,33)34/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);3-8,11,14-16,19,24,38H,9-10,12-13,17-18H2,1-2H3,(H,36,39,40).

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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1991.34 g/mol, XLogP of 15.28, 28 rotatable bonds, 5 hydrogen bond donors, and 34 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)imidazol-4-yl]methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158852561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).