A1BAX
Summary
| Name: | (1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C15 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 274.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-methyl-1-[[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C15H22N4O/c1-10-3-5-15(20,6-4-10)8-17-14-12-11(2)7-16-13(12)18-9-19-14/h7,9-10,20H,3-6,8H2,1-2H3,(H2,16,17,18,19)/t10-,15- |
| InChIKey | InChI | 1.06 | PUVFJDBMDJVQKV-LGZQZNNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@](O)(CC1)CNc2ncnc3[nH]cc(C)c23 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]cc(C)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)C)O |
