A1BAA
Summary
| Name: | 2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| Formula: | C12 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 234.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-ethyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC(CC)(CO)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H18N4O/c1-3-12(4-2,7-17)16-11-9-5-6-13-10(9)14-8-15-11/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,14,15,16) |
| InChIKey | InChI | 1.06 | VUJCFBMRCUHBRX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(CO)Nc1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | CCC(CC)(CO)Nc1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(CC)(CO)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CC)(CO)Nc1c2cc[nH]c2ncn1 |
