A1A89
Summary
| Name: | (2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| Formula: | C11 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 218.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-cyclopropyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(Nc1ncnc2[NH]ccc21)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C11H14N4O/c16-5-9(7-1-2-7)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,1-2,5H2,(H2,12,13,14,15)/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | CTXQESAPVMAWLZ-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](Nc1ncnc2[nH]ccc12)C3CC3 |
| SMILES | CACTVS | 3.385 | OC[CH](Nc1ncnc2[nH]ccc12)C3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC(CO)C3CC3 |
