C176H169ClF17N39O17S — CID 162050406
N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 162050406) has the molecular formula C176H169ClF17N39O17S and a molecular weight of 3493.03 g/mol. Its IUPAC name is N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
| Compound Name | N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide |
|---|---|
| PubChem CID | 162050406 |
| Molecular Formula | C176H169ClF17N39O17S |
| Molecular Weight | 3493.03 g/mol |
| Exact Mass | 3490.27 |
| IUPAC Name | N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide |
| SMILES | C=CC(=O)CCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)c1.COc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1 |
| InChI | InChI=1S/2C23H21F3N4O2.C23H25FN6O2.C22H20F3N5O2.C22H19F3N4O2.C22H23N5O3S.C21H17ClF3N5O2.C20H23FN6O2/c1-14(2)10-20(31)15-6-4-7-16(11-15)28-21-19(23(24,25)26)13-27-22(30-21)29-17-8-5-9-18(12-17)32-3;1-3-18(31)11-10-15-6-4-7-16(12-15)28-21-20(23(24,25)26)14-27-22(30-21)29-17-8-5-9-19(13-17)32-2;1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-17(30)11-14-7-9-15(10-8-14)27-20-19(22(23,24)25)13-26-21(29-20)28-16-5-4-6-18(12-16)31-2;1-14(2)10-20(28)16-6-4-7-17(11-16)25-21-15(3)13-24-22(27-21)26-18-8-5-9-19(12-18)31(23,29)30;1-3-18(31)29-17-10-13(7-8-16(17)22)27-19-15(21(23,24)25)11-26-20(30-19)28-12-5-4-6-14(9-12)32-2;1-3-18(29)23-14-6-4-7-15(10-14)24-19-17(21)11-22-20(26-19)25-16-8-5-9-27(12-16)13(2)28/h4-13H,1-3H3,(H2,27,28,29,30);3-9,12-14H,1,10-11H2,2H3,(H2,27,28,29,30);4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-10,12-13H,1,11H2,2H3,(H2,26,27,28,29);4-13H,1-3H3,(H2,23,29,30)(H2,24,25,26,27);3-11H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-4,6-7,10-11,16H,1,5,8-9,12H2,2H3,(H,23,29)(H2,22,24,25,26) |
| InChIKey | YYLYCRRIONDICV-UHFFFAOYSA-N |
| XLogP | 38.81 |
| TPSA | 722.49 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 251 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3493.03 |
| LogP ≤ 5 | 38.81 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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