A1BA6
Summary
| Name: | (1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C14 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 260.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},3~{R})-3-methyl-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1CCCC(O)(C1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O/c1-10-3-2-5-14(19,7-10)8-16-13-11-4-6-15-12(11)17-9-18-13/h4,6,9-10,19H,2-3,5,7-8H2,1H3,(H2,15,16,17,18)/t10-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | UKAYXJLHDIJTGZ-YGRLFVJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCC[C@@](O)(CNc2ncnc3[nH]ccc23)C1 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[C](O)(CNc2ncnc3[nH]ccc23)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CCC[C@](C1)(CNc2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCCC(C1)(CNc2c3cc[nH]c3ncn2)O |
