3DX

3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Created:2014-07-30
Last modified:  2014-12-17

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count52
Aromatic Bond Count21
2D diagram of 3DX

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Chemical Component Summary

Name3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
Systematic Name (OpenEye OEToolkits)n/a
FormulaC22 H20 N6
Molecular Weight368.434
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N
InChIInChI1.03 InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
InChIKeyInChI1.03 PVRJSOWSQUNARV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3359895
PubChem 44545901
ChEMBL CHEMBL3359895