7GV
Summary
| Name: | {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone |
| Formula: | C18 H26 N6 O |
| Formal charge: | 0 |
| Formula weight: | 342.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone |
| OpenEye OEToolkits | 2.0.6 | [(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-yl-methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3CC(C(N(C)c2c1c(ncc1)ncn2)CN3C(=O)N4CCCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | RONMOMUOZGIDET-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4 |
