VO7

N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide

Created:2020-08-31
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count70
Aromatic Bond Count22
2D diagram of VO7

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Chemical Component Summary

NameN-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
SynonymsAZ5104
Systematic Name (OpenEye OEToolkits)~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide
FormulaC27 H31 N7 O2
Molecular Weight485.581
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
SMILESCACTVS3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
SMILESOpenEye OEToolkits2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC
Canonical SMILESCACTVS3.385 COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC
InChIInChI1.03 InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
InChIKeyInChI1.03 IQNVEOMHJHBNHC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3353411
PubChem 71496460
ChEMBL CHEMBL3353411