A1A2F
Summary
| Name: | [(2R,3S)-3-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 | 12.01 | [(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S})-3-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC1C(C)CCCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-9-3-2-6-17(11(9)7-18)13-10-4-5-14-12(10)15-8-16-13/h4-5,8-9,11,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.06 | GXQARUAFSUJAQV-ONGXEEELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN([C@H]1CO)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN([CH]1CO)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCCN([C@H]1CO)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCN(C1CO)c2c3cc[nH]c3ncn2 |
