A1BAQ
Summary
| Name: | [(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| 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 | [(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},4~{S})-4-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CC(C)CCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-9-3-5-17(10(6-9)7-18)13-11-2-4-14-12(11)15-8-16-13/h2,4,8-10,18H,3,5-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | WWFHMNWJIHDZIZ-VHSXEESVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CCN([C@H](C1)CO)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCN(C(C1)CO)c2c3cc[nH]c3ncn2 |
