A1AJX
Summary
| Name: | N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide |
| Formula: | C11 H15 N5 O |
| Formal charge: | 0 |
| Formula weight: | 233.27 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-methyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)C(Nc1ncnc2[NH]ccc21)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C11H15N5O/c1-6(2)8(9(12)17)16-11-7-3-4-13-10(7)14-5-15-11/h3-6,8H,1-2H3,(H2,12,17)(H2,13,14,15,16)/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | RBCLNCQDYKLDOO-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](C(=O)N)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)N)Nc1c2cc[nH]c2ncn1 |
