QT9

2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

Created: 2022-11-14
Last modified:  2023-05-31

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count0
Bond Count81
Aromatic Bond Count24
2D diagram of QT9
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Chemical Component Summary

Name2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
Systematic Name (OpenEye OEToolkits)2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
FormulaC31 H34 N8 O3
Molecular Weight566.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O
SMILESOpenEye OEToolkits3.1.0.0CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O
Canonical SMILESCACTVS3.385 COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O
InChIInChI1.06 InChI=1S/C31H34N8O3/c1-31(2,41)26-10-7-11-27(34-26)39-28-23(29(40)38(39)24-8-5-6-9-25(24)42-4)20-32-30(35-28)33-21-12-14-22(15-13-21)37-18-16-36(3)17-19-37/h5-15,20,41H,16-19H2,1-4H3,(H,32,33,35)
InChIKeyInChI1.06 YRSUINBEIRGTSA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168266208