QKA
Summary
| Name: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide |
| Formula: | C19 H26 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 386.514 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-2-[(4~{a}~{R},7~{a}~{R})-2-azanyl-6-pyrimidin-2-yl-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7~{a}-yl]-~{N}-[[(1~{R},2~{R})-2-methylcyclopropyl]methyl]cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C5C(CNC(=O)C1CC1C34CN(c2ncccn2)CC3CSC(=N4)N)C5C |
| InChI | InChI | 1.03 | InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | UKXLLHCQBVONES-MPDRSUQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]1CNC(=O)[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]1CNC(=O)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC1CNC(=O)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5 |
