A1BBN
Summary
| Name: | (1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol |
| Formula: | C15 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 272.346 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]bicyclo[2.2.2]octan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CC2CCC1CC2)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C15H20N4O/c20-15(7-10-1-3-11(15)4-2-10)8-17-14-12-5-6-16-13(12)18-9-19-14/h5-6,9-11,20H,1-4,7-8H2,(H2,16,17,18,19)/t10-,11+,15-/m0/s1 |
| InChIKey | InChI | 1.06 | JKQJOCULWFLWGT-RWSFTLGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@]1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4 |
| SMILES | CACTVS | 3.385 | O[C]1(CNc2ncnc3[nH]ccc23)CC4CCC1CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC[C@]3(CC4CCC3CC4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CC4CCC3CC4)O |
