A1DX3
Summary
| Name: | N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C13 H11 N5 O |
| Formal charge: | 0 |
| Formula weight: | 253.259 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(pyridin-2-ylmethyl)-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCc1ccccn1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H11N5O/c19-13(16-7-9-3-1-2-5-14-9)11-10-4-6-15-12(10)18-8-17-11/h1-6,8H,7H2,(H,16,19)(H,15,17,18) |
| InChIKey | InChI | 1.06 | CIGLJZXVIAVOQM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCc1ccccn1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O=C(NCc1ccccn1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CNC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)CNC(=O)c2c3cc[nH]c3ncn2 |
