A1A8W
Summary
| Name: | (2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| Formula: | C12 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 232.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-cyclobutyl-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)C1CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c17-6-10(8-2-1-3-8)16-12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,1-3,6H2,(H2,13,14,15,16)/t10-/m1/s1 |
| InChIKey | InChI | 1.06 | VYDQAXUNXQPLAN-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCC3 |
| SMILES | CACTVS | 3.385 | OC[CH](Nc1ncnc2[nH]ccc12)C3CCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC(CO)C3CCC3 |
