WX4
Summary
| Name: | {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol |
| Formula: | C14 H17 N7 O |
| Formal charge: | 0 |
| Formula weight: | 299.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol |
| OpenEye OEToolkits | 2.0.7 | [1-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,2,3-triazol-4-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4 |
| InChI | InChI | 1.03 | InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | ASNUGOSBOWLSJV-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO |
