6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C93H104F4N24O8S5 — CID 159700245

About 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159700245) has the molecular formula C93H104F4N24O8S5 and a molecular weight of 1922.34 g/mol. Its IUPAC name is 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159700245
• Molecular Formula: C93H104F4N24O8S5
• Molecular Weight: 1922.34 g/mol
• Exact Mass: 1920.70
• IUPAC Name: 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2c(F)cccc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n(Cc2scnc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2cccn2S(=O)(=O)c2nccs2)c1=O
• InChI: InChI=1S/C32H36N8O3S2.C31H33F4N7O2S.C30H35N9O3S2/c1-3-21(4-2)27-16-22-17-35-32(38-24-9-7-23(8-10-24)37-25-6-5-13-34-18-25)39-29(22)40(31(27)41)19-28-30(36-20-44-28)45(42,43)26-11-14-33-15-12-26;1-19(41(2)3)24-15-20-16-37-30(39-22-9-7-21(8-10-22)38-23-11-13-36-14-12-23)40-28(20)42(29(24)43)17-25-26(32)5-4-6-27(25)45(44)18-31(33,34)35;1-4-37(5-2)26-17-21-18-32-29(34-23-10-8-22(9-11-23)33-24-12-15-36(3)19-24)35-27(21)38(28(26)40)20-25-7-6-14-39(25)44(41,42)30-31-13-16-43-30/h7-12,14-17,20-21,25,34,37H,3-6,13,18-19H2,1-2H3,(H,35,38,39);4-10,15-16,23,36,38H,1,11-14,17-18H2,2-3H3,(H,37,39,40);6-11,13-14,16-18,24,33H,4-5,12,15,19-20H2,1-3H3,(H,32,34,35)
• InChIKey: MXNKUAZINIFNHK-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 378.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.34
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159700245) is 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2c(F)cccc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n(Cc2scnc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(Cc2cccn2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MXNKUAZINIFNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S2.C31H33F4N7O2S.C30H35N9O3S2/c1-3-21(4-2)27-16-22-17-35-32(38-24-9-7-23(8-10-24)37-25-6-5-13-34-18-25)39-29(22)40(31(27)41)19-28-30(36-20-44-28)45(42,43)26-11-14-33-15-12-26;1-19(41(2)3)24-15-20-16-37-30(39-22-9-7-21(8-10-22)38-23-11-13-36-14-12-23)40-28(20)42(29(24)43)17-25-26(32)5-4-6-27(25)45(44)18-31(33,34)35;1-4-37(5-2)26-17-21-18-32-29(34-23-10-8-22(9-11-23)33-24-12-15-36(3)19-24)35-27(21)38(28(26)40)20-25-7-6-14-39(25)44(41,42)30-31-13-16-43-30/h7-12,14-17,20-21,25,34,37H,3-6,13,18-19H2,1-2H3,(H,35,38,39);4-10,15-16,23,36,38H,1,11-14,17-18H2,2-3H3,(H,37,39,40);6-11,13-14,16-18,24,33H,4-5,12,15,19-20H2,1-3H3,(H,32,34,35).

What are the key properties of 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1922.34 g/mol, XLogP of 14.46, 32 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diethylamino)-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-[[1-(1,3-thiazol-2-ylsulfonyl)pyrrol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-[[2-fluoro-6-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(piperidin-3-ylamino)anilino]-8-[(4-pyridin-4-ylsulfonyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159700245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).