A1CXS
Summary
| Name: | (2R)-3-methyl-2-{[(6M)-6-(1H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol |
| Formula: | C15 H19 N5 O |
| Formal charge: | 0 |
| Formula weight: | 285.344 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-3-methyl-2-{[(6M)-6-(1H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-3-methyl-2-[[6-(1~{H}-pyrrol-2-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccc[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C15H19N5O/c1-9(2)13(7-21)20-15-10-6-12(11-4-3-5-16-11)19-14(10)17-8-18-15/h3-6,8-9,13,16,21H,7H2,1-2H3,(H2,17,18,19,20)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | PAEVIRXBHNFVGK-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3[nH]ccc3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3[nH]ccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccc[nH]3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccc[nH]3 |
