QK7

(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

Created: 2019-11-06
Last modified:  2019-12-11

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count6
Bond Count63
Aromatic Bond Count6
2D diagram of QK7
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Chemical Component 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
Systematic Name (OpenEye OEToolkits)(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
FormulaC21 H31 N5 O S
Molecular Weight401.569
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C
SMILESCACTVS3.385C[CH]1C[CH]1COC(C)(C)[CH]2C[CH]2[C]34CN(C[CH]3CSC(=N4)N)c5ncccn5
SMILESOpenEye OEToolkits2.0.7CC1CC1COC(C)(C)C2CC2C34CN(CC3CSC(=N4)N)c5ncccn5
Canonical SMILESCACTVS3.385 C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1C[C@H]1COC(C)(C)[C@@H]2C[C@H]2[C@]34CN(C[C@H]3CSC(=N4)N)c5ncccn5
InChIInChI1.03 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
InChIKeyInChI1.03 BFGQEVKVRRYAQC-IFEDNLKFSA-N

Related Resource References

Resource NameReference
PubChem 145704720