C122H126F3N23O10 — CID 158340200
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (PubChem CID 158340200) has the molecular formula C122H126F3N23O10 and a molecular weight of 2131.49 g/mol. Its IUPAC name is [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.
| Compound Name | [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one |
|---|---|
| PubChem CID | 158340200 |
| Molecular Formula | C122H126F3N23O10 |
| Molecular Weight | 2131.49 g/mol |
| Exact Mass | 2130.00 |
| IUPAC Name | [4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;3-methyl-1-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one |
| SMILES | C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)c1.C/C=C/C(=O)OCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C)c1 |
| InChI | InChI=1S/C26H28N6O2.C26H31N5O2.C25H24N4O2.C23H21F3N4O2.C22H22N4O2/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4;1-18(2)14-24(32)20-8-6-9-21(15-20)28-25-19(3)17-27-26(30-25)29-22-10-7-11-23(16-22)33-13-12-31(4)5;1-5-12-31-22-11-7-10-21(15-22)28-25-26-16-18(4)24(29-25)27-20-9-6-8-19(14-20)23(30)13-17(2)3;1-14(2)10-20(31)16-6-4-7-17(11-16)28-21-15(3)13-27-22(30-21)29-18-8-5-9-19(12-18)32-23(24,25)26;1-3-7-20(27)28-15-17-10-12-19(13-11-17)24-21-16(2)14-23-22(26-21)25-18-8-5-4-6-9-18/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31);6-11,14-17H,12-13H2,1-5H3,(H2,27,28,29,30);1,6-11,13-16H,12H2,2-4H3,(H2,26,27,28,29);4-13H,1-3H3,(H2,27,28,29,30);3-14H,15H2,1-2H3,(H2,23,24,25,26)/b13-8+;;;;7-3+ |
| InChIKey | GRBJZTIRDPDBJO-AQGOPIGJSA-N |
| XLogP | 26.35 |
| TPSA | 399.21 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2131.49 |
| LogP ≤ 5 | 26.35 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|