A1CXX
Summary
| Name: | (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol |
| Formula: | C14 H18 N6 O |
| Formal charge: | 0 |
| Formula weight: | 286.332 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-4-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}-pyrazol-4-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)c1c[NH]nc1 |
| InChI | InChI | 1.06 | InChI=1S/C14H18N6O/c1-8(2)12(6-21)20-14-10-3-11(9-4-17-18-5-9)19-13(10)15-7-16-14/h3-5,7-8,12,21H,6H2,1-2H3,(H,17,18)(H2,15,16,19,20)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | RCGRHPHIFCKTRO-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3c[nH]nc3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3c[nH]nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3c[nH]nc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3c[nH]nc3 |
