A1ALY
Summary
| Name: | N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C11 H14 F2 N4 |
| Formal charge: | 0 |
| Formula weight: | 240.252 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{R})-1,1-bis(fluoranyl)-3-methyl-butan-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F |
| InChI | InChI | 1.06 | InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1 |
| InChIKey | InChI | 1.06 | GXLCUYJXVMTDDX-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1 |
