2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline

C20H15F3N6O3S — CID 156889885

IUPAC2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cnc4c(OC(F)(F)F)cccc4c3n2C)nc2ncccn12
InChIInChI=1S/C20H15F3N6O3S/c1-3-33(30,31)18-15(27-19-24-8-5-9-29(18)19)17-26-12-10-25-14-11(16(12)28(17)2)6-4-7-13(14)32-20(21,22)23/h4-10H,3H2,1-2H3
InChIKeyALJHNARXWSIORT-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.52
Rot. Bonds4

About 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline

2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline (PubChem CID 156889885) has the molecular formula C20H15F3N6O3S and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline
PubChem CID156889885
Molecular FormulaC20H15F3N6O3S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC Name2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cnc4c(OC(F)(F)F)cccc4c3n2C)nc2ncccn12
InChIInChI=1S/C20H15F3N6O3S/c1-3-33(30,31)18-15(27-19-24-8-5-9-29(18)19)17-26-12-10-25-14-11(16(12)28(17)2)6-4-7-13(14)32-20(21,22)23/h4-10H,3H2,1-2H3
InChIKeyALJHNARXWSIORT-UHFFFAOYSA-N
XLogP3.52
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline?
The IUPAC name of 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline (CID 156889885) is 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline.
What is the SMILES notation for 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline?
The canonical SMILES for 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline is CCS(=O)(=O)c1c(-c2nc3cnc4c(OC(F)(F)F)cccc4c3n2C)nc2ncccn12.
What is the InChIKey of 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline?
The InChIKey is ALJHNARXWSIORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3S/c1-3-33(30,31)18-15(27-19-24-8-5-9-29(18)19)17-26-12-10-25-14-11(16(12)28(17)2)6-4-7-13(14)32-20(21,22)23/h4-10H,3H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline?
2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline has a molecular weight of 476.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylimidazo[1,2-a]pyrimidin-2-yl)-1-methyl-6-(trifluoromethoxy)imidazo[4,5-c]quinoline is sourced from PubChem (CID 156889885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).