A1CXZ
Summary
| Name: | (3P)-3-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thiophene-2-carbonitrile |
| Formula: | C16 H17 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 327.404 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3P)-3-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thiophene-2-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 3-[4-[[(2~{R})-3-methyl-1-oxidanyl-butan-2-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]thiophene-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccsc1C#N |
| InChI | InChI | 1.06 | InChI=1S/C16H17N5OS/c1-9(2)13(7-22)21-16-11-5-12(20-15(11)18-8-19-16)10-3-4-23-14(10)6-17/h3-5,8-9,13,22H,7H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | DRKVDXJPFFUETJ-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccsc3C#N |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3ccsc3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccsc3C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccsc3C#N |
