Q3A

8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine

Created:2019-09-11
Last modified:  2020-07-08

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count59
Aromatic Bond Count22
2D diagram of Q3A
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Chemical Component Summary

Name8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
Systematic Name (OpenEye OEToolkits)8-(2,6-dimethylpyridin-3-yl)-~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-imidazo[1,5-c]pyrimidin-5-amine
FormulaC23 H22 F N5 O3 S
Molecular Weight467.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F
SMILESCACTVS3.385Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F
Canonical SMILESCACTVS3.385 Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F
InChIInChI1.03 InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
InChIKeyInChI1.03 BXNZBHMPQIUISX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146681125