RQU

~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide

Created: 2022-12-06
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count0
Bond Count79
Aromatic Bond Count28
2D diagram of RQU
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Chemical Component Summary

Name~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide
FormulaC31 H34 N8 O2
Molecular Weight550.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2
SMILESOpenEye OEToolkits2.0.7CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC
Canonical SMILESCACTVS3.385 COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC
InChIInChI1.06 InChI=1S/C31H34N8O2/c1-21(2)39-20-36-28-29(34-18-22-11-13-23(14-12-22)25-9-6-7-16-32-25)37-31(38-30(28)39)35-19-27(40)33-17-15-24-8-4-5-10-26(24)41-3/h4-14,16,20-21H,15,17-19H2,1-3H3,(H,33,40)(H2,34,35,37,38)
InChIKeyInChI1.06 FAZBCDJEMSESAO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168477816