6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C95H101F4N21O10S5 — CID 160729410

About 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160729410) has the molecular formula C95H101F4N21O10S5 and a molecular weight of 1933.32 g/mol. Its IUPAC name is 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160729410
• Molecular Formula: C95H101F4N21O10S5
• Molecular Weight: 1933.32 g/mol
• Exact Mass: 1931.66
• IUPAC Name: 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2c(F)cccc2S(=O)CC(F)(F)F)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cccn2S(=O)(=O)c2nccs2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2scnc2S(=O)(=O)c2ccncc2)c1=O
• InChI: InChI=1S/C33H34F4N6O2S.C32H35N7O4S2.C30H32N8O4S2/c1-20(21-8-9-21)26-15-22-16-39-32(40-23-10-12-24(13-11-23)42(2)25-5-4-14-38-17-25)41-30(22)43(31(26)44)18-27-28(34)6-3-7-29(27)46(45)19-33(35,36)37;1-21(2)22(3)28-17-23-18-34-31(35-24-9-11-26(12-10-24)43-27-8-6-14-37(4)20-27)36-29(23)38(30(28)40)19-25-7-5-15-39(25)45(41,42)32-33-13-16-44-32;1-3-42-25-16-20-17-32-30(35-22-6-4-21(5-7-22)34-23-10-14-37(2)15-11-23)36-27(20)38(29(25)39)18-26-28(33-19-43-26)44(40,41)24-8-12-31-13-9-24/h3,6-7,10-13,15-16,21,25,38H,1,4-5,8-9,14,17-19H2,2H3,(H,39,40,41);5,7,9-13,15-18,21,27H,3,6,8,14,19-20H2,1-2,4H3,(H,34,35,36);4-9,12-13,16-17,19,23,34H,3,10-11,14-15,18H2,1-2H3,(H,32,35,36)
• InChIKey: RUDBNWWRYPBZGP-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 360.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.32
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160729410) is 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2c(F)cccc2S(=O)CC(F)(F)F)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2cccn2S(=O)(=O)c2nccs2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2scnc2S(=O)(=O)c2ccncc2)c1=O.

What is the InChIKey of 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RUDBNWWRYPBZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N6O2S.C32H35N7O4S2.C30H32N8O4S2/c1-20(21-8-9-21)26-15-22-16-39-32(40-23-10-12-24(13-11-23)42(2)25-5-4-14-38-17-25)41-30(22)43(31(26)44)18-27-28(34)6-3-7-29(27)46(45)19-33(35,36)37;1-21(2)22(3)28-17-23-18-34-31(35-24-9-11-26(12-10-24)43-27-8-6-14-37(4)20-27)36-29(23)38(30(28)40)19-25-7-5-15-39(25)45(41,42)32-33-13-16-44-32;1-3-42-25-16-20-17-32-30(35-22-6-4-21(5-7-22)34-23-10-14-37(2)15-11-23)36-27(20)38(29(25)39)18-26-28(33-19-43-26)44(40,41)24-8-12-31-13-9-24/h3,6-7,10-13,15-16,21,25,38H,1,4-5,8-9,14,17-19H2,2H3,(H,39,40,41);5,7,9-13,15-18,21,27H,3,6,8,14,19-20H2,1-2,4H3,(H,34,35,36);4-9,12-13,16-17,19,23,34H,3,10-11,14-15,18H2,1-2H3,(H,32,35,36).

What are the key properties of 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1933.32 g/mol, XLogP of 15.40, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylethenyl)-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160729410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).