A1A9X
Summary
| Name: | [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol |
| Formula: | C12 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 230.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC12CC(C1)CN2c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15)/t8-,12+ |
| InChIKey | InChI | 1.06 | PLQVMDMZXURVBG-LYWQIFSTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC12CC(CN1c3ncnc4[nH]ccc34)C2 |
| SMILES | CACTVS | 3.385 | OCC12CC(CN1c3ncnc4[nH]ccc34)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4CC3(C4)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4CC3(C4)CO |
