A1BJ6
Summary
| Name: | [(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol |
| 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 | [(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{R})-3-propan-2-yl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C1(CCCN(C1)c1ncnc2[NH]ccc12)CO |
| InChI | InChI | 1.06 | InChI=1S/C15H22N4O/c1-11(2)15(9-20)5-3-7-19(8-15)14-12-4-6-16-13(12)17-10-18-14/h4,6,10-11,20H,3,5,7-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | BFQSYHGYWCIKID-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(CO)CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC(C)[C]1(CO)CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@@]1(CCCN(C1)c2c3cc[nH]c3ncn2)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C1(CCCN(C1)c2c3cc[nH]c3ncn2)CO |
