7G6

6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one

Created:2016-10-19
Last modified:  2017-05-24

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count0
Bond Count86
Aromatic Bond Count18
2D diagram of 7G6

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Chemical Component Summary

Name6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
Systematic Name (OpenEye OEToolkits)6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
FormulaC35 H35 F N6 O3
Molecular Weight606.689
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7
InChIInChI1.03 InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
InChIKeyInChI1.03 ZTUJNJAKTLHBEX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2057918
PubChem 46908026
ChEMBL CHEMBL2057918