A1LV6
Summary
| Name: | cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone |
| Formula: | C26 H30 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | cyclopropyl-[5-[[4-[4-[[(3~{R},4~{S})-3-methoxy-4-oxidanyl-pyrrolidin-1-yl]methyl]-3-methyl-pyrazol-1-yl]pyrimidin-2-yl]amino]-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H30N8O3/c1-15-17(10-33-13-21(35)22(14-33)37-3)11-34(31-15)23-6-7-27-26(30-23)29-18-8-19-20(24(36)16-4-5-16)12-32(2)25(19)28-9-18/h6-9,11-12,16,21-22,35H,4-5,10,13-14H2,1-3H3,(H,27,29,30)/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | XJLACMXDBBMNAD-FCHUYYIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CN(C[C@@H]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3 |
| SMILES | CACTVS | 3.385 | CO[CH]1CN(C[CH]1O)Cc2cn(nc2C)c3ccnc(Nc4cnc5n(C)cc(C(=O)C6CC6)c5c4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6C[C@@H]([C@@H](C6)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)c2ccnc(n2)Nc3cc4c(cn(c4nc3)C)C(=O)C5CC5)CN6CC(C(C6)OC)O |
