1N9

2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE

Created:2007-01-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count0
Bond Count100
Aromatic Bond Count24
2D diagram of 1N9

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Chemical Component Summary

Name2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE
Systematic Name (OpenEye OEToolkits)(2,6-dimethylphenyl) N-[2-[[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
FormulaC37 H46 N6 O7
Molecular Weight686.797
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Oc1c(cccc1C)C)N(c2ccc(OC)cc2OC)c3nc(ncc3)Nc5cc(OC)c(OCCCN4CCN(CC4)C)c(OC)c5
SMILESCACTVS3.341COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1
SMILESOpenEye OEToolkits1.5.0Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc(n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C
Canonical SMILESCACTVS3.341 COc1ccc(N(C(=O)Oc2c(C)cccc2C)c3ccnc(Nc4cc(OC)c(OCCCN5CCN(C)CC5)c(OC)c4)n3)c(OC)c1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cccc(c1OC(=O)N(c2ccc(cc2OC)OC)c3ccnc(n3)Nc4cc(c(c(c4)OC)OCCCN5CCN(CC5)C)OC)C
InChIInChI1.03 InChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)
InChIKeyInChI1.03 VSJXTUFWPAOYLC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL386760
PubChem 11843159
ChEMBL CHEMBL386760