PQ8

4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid

Created: 2020-04-27
Last modified:  2020-07-01

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count16
2D diagram of PQ8
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Chemical Component Summary

Name4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
Systematic Name (OpenEye OEToolkits)4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
FormulaC22 H26 N4 O7
Molecular Weight458.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)N(CCOCCO)c1ccn2c(n1)c(cn2)c3ccc(c(c3)O)C(=O)O
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N(CCOCCO)c1ccn2c(n1)c(cn2)c3ccc(c(c3)O)C(=O)O
InChIInChI1.03 InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30)
InChIKeyInChI1.03 DBCKRCZJYUIKNW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146672969