XZN

4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE

Created: 2012-10-01
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count17
2D diagram of XZN
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Chemical Component Summary

Name4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE
SynonymsBOSUTINIB ISOFORM 1
Systematic Name (OpenEye OEToolkits)4-[[3,5-bis(chloranyl)-4-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
FormulaC26 H29 Cl2 N5 O3
Molecular Weight530.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
SMILESCACTVS3.385COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl
Canonical SMILESCACTVS3.385 COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
Canonical SMILESOpenEye OEToolkits1.9.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl
InChIInChI1.03 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31)
InChIKeyInChI1.03 YCLIWTLPTXAGPQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4067978
PubChem 60202320
ChEMBL CHEMBL4067978