SKK
Summary
| Name: | N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide |
| Synonyms: | Anagliptin |
| Formula: | C19 H25 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 383.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-2-methyl-propyl]-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2nc1)C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | LDXYBEHACFJIEL-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N |
| SMILES | CACTVS | 3.385 | Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N |
