A1A9F
Summary
| Name: | (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| Formula: | C13 H16 N6 O |
| Formal charge: | 0 |
| Formula weight: | 272.306 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-(1-methylpyrazol-4-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(CC(Nc2ncnc3[NH]ccc32)CO)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N6O/c1-19-6-9(5-17-19)4-10(7-20)18-13-11-2-3-14-12(11)15-8-16-13/h2-3,5-6,8,10,20H,4,7H2,1H3,(H2,14,15,16,18)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | DWLKZDIBCSKBHA-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(C[CH](CO)Nc2ncnc3[nH]ccc23)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)CC(CO)Nc2c3cc[nH]c3ncn2 |
