A1L8T
Summary
| Name: | ~{N}-[5-[[6-[(3~{R})-3-[3,5-bis(fluoranyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-phenyl]propanamide |
| Formula: | C35 H44 F2 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 662.772 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[[6-[(3~{R})-3-[3,5-bis(fluoranyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H44F2N8O3/c1-3-35(46)41-28-19-29(40-33-21-34(39-22-38-33)45-30(8-15-48-45)23-16-24(36)18-25(37)17-23)32(47-2)20-31(28)44-9-6-27(7-10-44)43-13-11-42(12-14-43)26-4-5-26/h16-22,26-27,30H,3-15H2,1-2H3,(H,41,46)(H,38,39,40)/t30-/m1/s1 |
| InChIKey | InChI | 1.06 | SZLYMLSXCABOBL-SSEXGKCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2cc(ncn2)N3OCC[C@@H]3c4cc(F)cc(F)c4)c(OC)cc1N5CCC(CC5)N6CCN(CC6)C7CC7 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2cc(ncn2)N3OCC[CH]3c4cc(F)cc(F)c4)c(OC)cc1N5CCC(CC5)N6CCN(CC6)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C4CC4)OC)Nc5cc(ncn5)N6[C@H](CCO6)c7cc(cc(c7)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(c(cc1N2CCC(CC2)N3CCN(CC3)C4CC4)OC)Nc5cc(ncn5)N6C(CCO6)c7cc(cc(c7)F)F |
