A1LV4
Summary
| Name: | cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone |
| Formula: | C27 H31 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 501.58 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | cyclopropyl-[5-[[4-[4-[[(3~{S},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-indol-3-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31N7O3/c1-16-18(11-33-14-23(35)24(15-33)37-3)12-34(31-16)25-8-9-28-27(30-25)29-19-6-7-22-20(10-19)21(13-32(22)2)26(36)17-4-5-17/h6-10,12-13,17,23-24,35H,4-5,11,14-15H2,1-3H3,(H,28,29,30)/t23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | CBNDBWHBUUWRCT-ZEQRLZLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3 |
| SMILES | CACTVS | 3.385 | CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4ccc5n(C)cc(C(=O)C6CC6)c5c4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[C@@H]([C@H](C6)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6CC(C(C6)OC)O |
