A1BAG
Summary
| Name: | [(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| Formula: | C16 H20 N6 O |
| Formal charge: | 0 |
| Formula weight: | 312.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},5~{R})-5-(1,3-dimethylpyrazol-4-yl)-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1nn(C)cc1C1CCC(CO)N1c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C16H20N6O/c1-10-13(7-21(2)20-10)14-4-3-11(8-23)22(14)16-12-5-6-17-15(12)18-9-19-16/h5-7,9,11,14,23H,3-4,8H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | ZPAUFTDKMUAIQM-SMDDNHRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc([C@H]2CC[C@@H](CO)N2c3ncnc4[nH]ccc34)c(C)n1 |
| SMILES | CACTVS | 3.385 | Cn1cc([CH]2CC[CH](CO)N2c3ncnc4[nH]ccc34)c(C)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cn(n1)C)[C@H]2CC[C@H](N2c3c4cc[nH]c4ncn3)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(cn(n1)C)C2CCC(N2c3c4cc[nH]c4ncn3)CO |
