QK7
Summary
| Name: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
| Formula: | C21 H31 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 401.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{R},7~{a}~{R})-7~{a}-[(1~{R},2~{R})-2-[2-[[(1~{R},2~{R})-2-methylcyclopropyl]methoxy]propan-2-yl]cyclopropyl]-6-pyrimidin-2-yl-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | BFGQEVKVRRYAQC-IFEDNLKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]1COC(C)(C)[CH]2C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC1COC(C)(C)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5 |
