A1BJ5
Summary
| Name: | (2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol |
| Formula: | C14 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 262.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-1-[(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethyl-butan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(C)(O)CNc1ncnc2[NH]cc(CC)c21 |
| InChI | InChI | 1.06 | InChI=1S/C14H22N4O/c1-5-10-6-15-12-11(10)13(18-8-17-12)16-7-14(4,19)9(2)3/h6,8-9,19H,5,7H2,1-4H3,(H2,15,16,17,18)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | QMNRCOSRBUPJSZ-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c[nH]c2ncnc(NC[C@@](C)(O)C(C)C)c12 |
| SMILES | CACTVS | 3.385 | CCc1c[nH]c2ncnc(NC[C](C)(O)C(C)C)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCc1c[nH]c2c1c(ncn2)NC[C@](C)(C(C)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCc1c[nH]c2c1c(ncn2)NCC(C)(C(C)C)O |
