A1DX7
Summary
| Name: | N-[(3-{[(2R)-oxolane-2-carbonyl]amino}phenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C19 H19 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 365.386 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(3-{[(2R)-oxolane-2-carbonyl]amino}phenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[[3-[[(2~{R})-oxolan-2-yl]carbonylamino]phenyl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(CNC(=O)c2ncnc3[NH]ccc32)ccc1)C1CCCO1 |
| InChI | InChI | 1.06 | InChI=1S/C19H19N5O3/c25-18(15-5-2-8-27-15)24-13-4-1-3-12(9-13)10-21-19(26)16-14-6-7-20-17(14)23-11-22-16/h1,3-4,6-7,9,11,15H,2,5,8,10H2,(H,21,26)(H,24,25)(H,20,22,23)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | CCQNGBIGLIEPHZ-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1)[C@H]4CCCO4 |
| SMILES | CACTVS | 3.385 | O=C(Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1)[CH]4CCCO4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)NC(=O)[C@H]2CCCO2)CNC(=O)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)NC(=O)C2CCCO2)CNC(=O)c3c4cc[nH]c4ncn3 |
