A1PQL
Summary
| Name: | methyl 5-bromo-4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate |
| Formula: | C12 H12 Br N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 354.159 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl 5-bromo-4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | methyl 5-bromanyl-4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)c1[NH]c2ncnc(NN3CCCC3=O)c2c1Br |
| InChI | InChI | 1.06 | InChI=1S/C12H12BrN5O3/c1-21-12(20)9-8(13)7-10(16-9)14-5-15-11(7)17-18-4-2-3-6(18)19/h5H,2-4H2,1H3,(H2,14,15,16,17) |
| InChIKey | InChI | 1.06 | WWXAQKCOYJKRQW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1Br |
| SMILES | CACTVS | 3.385 | COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC(=O)c1c(c2c([nH]1)ncnc2NN3CCCC3=O)Br |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COC(=O)c1c(c2c([nH]1)ncnc2NN3CCCC3=O)Br |
