9ES

N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide

Created: 2017-05-01
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count82
Aromatic Bond Count18
2D diagram of 9ES
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]propanamide
FormulaC29 H36 Cl2 N8 O4
Molecular Weight631.553
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC
SMILESCACTVS3.385CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2
SMILESOpenEye OEToolkits2.0.6CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC
Canonical SMILESCACTVS3.385 CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC
InChIInChI1.03 InChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)
InChIKeyInChI1.03 HGJBVDYLOQVDMM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137348810