A1BAS
Summary
| Name: | 2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| Formula: | C11 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 220.271 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-methyl-1-[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)CNc1ncnc2[NH]cc(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C11H16N4O/c1-7-4-12-9-8(7)10(15-6-14-9)13-5-11(2,3)16/h4,6,16H,5H2,1-3H3,(H2,12,13,14,15) |
| InChIKey | InChI | 1.06 | AVRAWXAQCKCPRB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC(C)(C)O)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC(C)(C)O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC(C)(C)O |
