A1CXU
Summary
| Name: | (4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile |
| Formula: | C16 H19 N7 O |
| Formal charge: | 0 |
| Formula weight: | 325.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 2-methyl-4-[4-[[(2~{R})-3-methyl-1-oxidanyl-butan-2-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1ncc(c2[NH]c3ncnc(NC(CO)C(C)C)c3c2)c1C#N |
| InChI | InChI | 1.06 | InChI=1S/C16H19N7O/c1-9(2)13(7-24)22-16-10-4-12(21-15(10)18-8-19-16)11-6-20-23(3)14(11)5-17/h4,6,8-9,13,24H,7H2,1-3H3,(H2,18,19,21,22)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | VIGHDURPCXYDGM-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3C#N)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3C#N)C |
