A1A6V
Summary
| Name: | 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-ol |
| Formula: | C12 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 232.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclobutan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CCC1)CNc1ncnc2[NH]cc(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c1-8-5-13-10-9(8)11(16-7-15-10)14-6-12(17)3-2-4-12/h5,7,17H,2-4,6H2,1H3,(H2,13,14,15,16) |
| InChIKey | InChI | 1.06 | ZJGMHPJVVVHOPX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCC3)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCC3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC3)O |
