A1BA7
Summary
| Name: | 4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C13 H16 F2 N4 O |
| Formal charge: | 0 |
| Formula weight: | 282.289 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4,4-bis(fluoranyl)-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC1(F)CCC(O)(CC1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H16F2N4O/c14-13(15)4-2-12(20,3-5-13)7-17-11-9-1-6-16-10(9)18-8-19-11/h1,6,8,20H,2-5,7H2,(H2,16,17,18,19) |
| InChIKey | InChI | 1.06 | MVUMOPPOFUGAJA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC1(CCC(F)(F)CC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)(F)F)O |
