A1A9J
Summary
| Name: | (2S)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-cyclopropyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(CC1CC1)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c17-6-9(5-8-1-2-8)16-12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,17H,1-2,5-6H2,(H2,13,14,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | RSZKCQYHVPKSDN-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](CC1CC1)Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC[CH](CC1CC1)Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC(CC3CC3)CO |
