A1DXB
Summary
| Name: | [(2R,3S)-1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperidin-2-yl]methanol |
| Formula: | C13 H17 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 280.753 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2R,3S)-1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpiperidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S})-1-(6-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-piperidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc2c(ncnc2[NH]1)N1CCCC(C)C1CO |
| InChI | InChI | 1.06 | InChI=1S/C13H17ClN4O/c1-8-3-2-4-18(10(8)6-19)13-9-5-11(14)17-12(9)15-7-16-13/h5,7-8,10,19H,2-4,6H2,1H3,(H,15,16,17)/t8-,10-/m0/s1 |
| InChIKey | InChI | 1.06 | OYXSPADHRDXEMA-WPRPVWTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN([C@H]1CO)c2ncnc3[nH]c(Cl)cc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN([CH]1CO)c2ncnc3[nH]c(Cl)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CCCN([C@H]1CO)c2c3cc([nH]c3ncn2)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCCN(C1CO)c2c3cc([nH]c3ncn2)Cl |
