A1DX0
Summary
| Name: | (2R)-2-{[(6M)-6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol |
| Formula: | C17 H21 N5 O |
| Formal charge: | 0 |
| Formula weight: | 311.382 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-2-{[(6M)-6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[6-(3-aminophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1cccc(N)c1 |
| InChI | InChI | 1.06 | InChI=1S/C17H21N5O/c1-10(2)15(8-23)22-17-13-7-14(21-16(13)19-9-20-17)11-4-3-5-12(18)6-11/h3-7,9-10,15,23H,8,18H2,1-2H3,(H2,19,20,21,22)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | MYZGMMGNWUKJRV-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cccc(N)c3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cccc(N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cccc(c3)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cccc(c3)N |
