A1BCD
Summary
| Name: | 1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C13 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 246.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CCCCC1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c18-13(5-2-1-3-6-13)8-15-12-10-4-7-14-11(10)16-9-17-12/h4,7,9,18H,1-3,5-6,8H2,(H2,14,15,16,17) |
| InChIKey | InChI | 1.06 | MNUMSXXVBVMLQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCCCC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC1(CCCCC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O |
