C109H136F3N29O10 — CID 161299588
N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 161299588) has the molecular formula C109H136F3N29O10 and a molecular weight of 2069.47 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
| Compound Name | N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 161299588 |
| Molecular Formula | C109H136F3N29O10 |
| Molecular Weight | 2069.47 g/mol |
| Exact Mass | 2068.10 |
| IUPAC Name | N-[5-[[4-(3-cyclopropylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyclopropyloxyanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[4-(dimethylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc(N(C)C)cc3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(Nc3cccc(OC4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C |
| InChI | InChI=1S/C28H35N7O3.C28H35N7O2.C27H36N8O2.C26H30F3N7O3/c1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-19-8-7-9-21(16-19)38-20-10-11-20;1-6-27(36)31-22-17-23(25(37-5)18-24(22)35(4)15-14-34(2)3)32-28-29-13-12-26(33-28)30-21-9-7-8-20(16-21)19-10-11-19;1-8-26(36)30-21-17-22(24(37-7)18-23(21)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-9-11-20(12-10-19)34(4)5;1-6-24(37)32-19-15-20(22(38-5)16-21(19)36(4)13-12-35(2)3)33-25-30-11-10-23(34-25)31-17-8-7-9-18(14-17)39-26(27,28)29/h6-9,12-13,16-18,20H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);6-9,12-13,16-19H,1,10-11,14-15H2,2-5H3,(H,31,36)(H2,29,30,32,33);8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32);6-11,14-16H,1,12-13H2,2-5H3,(H,32,37)(H2,30,31,33,34) |
| InChIKey | VHKUAZLZWGSEGX-UHFFFAOYSA-N |
| XLogP | 18.76 |
| TPSA | 400.30 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2069.47 |
| LogP ≤ 5 | 18.76 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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