A1ETY
Summary
| Name: | (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone |
| Formula: | C31 H36 F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 557.662 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H36FN7O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)35-31-36-29-27(30(37-31)34-23-8-2-20(19-40)3-9-23)26(18-33-29)28(41)21-4-6-22(32)7-5-21/h4-7,10-13,18,20,23,40H,2-3,8-9,14-17,19H2,1H3,(H3,33,34,35,36,37)/t20-,23+ |
| InChIKey | InChI | 1.06 | FDNADPPWYNTQLJ-UHGJSFDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc4[nH]cc(C(=O)c5ccc(F)cc5)c4c(N[C@@H]6CC[C@H](CO)CC6)n3)cc2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc4[nH]cc(C(=O)c5ccc(F)cc5)c4c(N[CH]6CC[CH](CO)CC6)n3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(c(c[nH]4)C(=O)c5ccc(cc5)F)c(n3)NC6CCC(CC6)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(c(c[nH]4)C(=O)c5ccc(cc5)F)c(n3)NC6CCC(CC6)CO |
