7KX
Summary
| Name: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide |
| Formula: | C15 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 266.298 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18) |
| InChIKey | InChI | 1.03 | KBXLCIHWXYBYSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2 |
