A1BLM
Summary
| Name: | pemrametostat |
| Synonyms: | GSK3326595 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide |
| Formula: | C24 H32 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 452.549 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-6-[(1-ethanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NCC(O)CN1Cc2ccccc2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | JLCCNYVTIWRPIZ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@H](O)CN3CCc4ccccc4C3 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[CH](O)CN3CCc4ccccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NC[C@@H](CN3CCc4ccccc4C3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)N1CCC(CC1)Nc2cc(ncn2)C(=O)NCC(CN3CCc4ccccc4C3)O |
