A1DXV
Summary
| Name: | [(2S)-1-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol |
| 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 | [(2S)-1-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S})-1-(5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4,4-bis(fluoranyl)pyrrolidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1c2c(ncnc2[NH]c1C)N1CC(F)(F)CC1CO |
| InChI | InChI | 1.06 | InChI=1S/C13H16F2N4O/c1-7-8(2)18-11-10(7)12(17-6-16-11)19-5-13(14,15)3-9(19)4-20/h6,9,20H,3-5H2,1-2H3,(H,16,17,18)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | WPORDLGRFIUYHC-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c2ncnc(N3CC(F)(F)C[C@H]3CO)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1[nH]c2ncnc(N3CC(F)(F)C[CH]3CO)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c([nH]c2c1c(ncn2)N3CC(C[C@H]3CO)(F)F)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c([nH]c2c1c(ncn2)N3CC(CC3CO)(F)F)C |
