A1I40
Summary
| Name: | (7~{S})-7-(2,3-dihydro-1~{H}-inden-2-yl)-2-(hydroxymethyl)-~{N}-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide |
| Formula: | C27 H25 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 451.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S})-7-(2,3-dihydro-1~{H}-inden-2-yl)-2-(hydroxymethyl)-~{N}-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H25N5O2/c1-16-25(27(34)30-22-7-6-20-14-28-9-8-19(20)12-22)26(32-24(29-16)13-23(15-33)31-32)21-10-17-4-2-3-5-18(17)11-21/h2-9,12-14,21,26,29,33H,10-11,15H2,1H3,(H,30,34)/t26-/m0/s1 |
| InChIKey | InChI | 1.06 | KRQSMIDNIKPSEV-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@H](C2Cc3ccccc3C2)n4nc(CO)cc4N1)C(=O)Nc5ccc6cnccc6c5 |
| SMILES | CACTVS | 3.385 | CC1=C([CH](C2Cc3ccccc3C2)n4nc(CO)cc4N1)C(=O)Nc5ccc6cnccc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C([C@@H](n2c(cc(n2)CO)N1)C3Cc4ccccc4C3)C(=O)Nc5ccc6cnccc6c5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(n2c(cc(n2)CO)N1)C3Cc4ccccc4C3)C(=O)Nc5ccc6cnccc6c5 |
