A1A9F
(2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
| Created: | 2024-09-23 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 36 |
| Chiral Atom Count | 1 |
| Bond Count | 38 |
| Aromatic Bond Count | 15 |
Chemical Component Summary | |
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| Name | (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-3-(1-methylpyrazol-4-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
| Formula | C13 H16 N6 O |
| Molecular Weight | 272.306 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(CC(Nc2ncnc3[NH]ccc32)CO)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(C[CH](CO)Nc2ncnc3[nH]ccc23)cn1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)CC(CO)Nc2c3cc[nH]c3ncn2 |
| Canonical SMILES | CACTVS | 3.385 | Cn1cc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cn1 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2 |
| 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 |
