633

N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide

Created: 2016-01-18
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count22
2D diagram of 633

Chemical Component Summary

NameN-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
SynonymsBound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]propanamide
FormulaC26 H29 N7 O2
Molecular Weight471.554
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5
SMILESCACTVS3.385CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1
SMILESOpenEye OEToolkits2.0.4CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C
Canonical SMILESCACTVS3.385 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1
Canonical SMILESOpenEye OEToolkits2.0.4 CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C
InChIInChI1.03 InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)
InChIKeyInChI1.03 JZXKYJJXGSXWTQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137348422