MI1
Summary
| Name: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
| Synonyms: | CP-690,550 |
| Formula: | C16 H20 N6 O |
| Formal charge: | 0 |
| Formula weight: | 312.37 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
| OpenEye OEToolkits | 1.5.0 | 3-[(3R,4R)-4-methyl-3-(methyl-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino)piperidin-1-yl]-3-oxo-propanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N |
| SMILES | CACTVS | 3.341 | C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | UJLAWZDWDVHWOW-YPMHNXCESA-N |
