N7Q

~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide

Created:2019-11-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count71
Aromatic Bond Count28
2D diagram of N7Q
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Chemical Component Summary

Name~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
FormulaC29 H27 Cl N6 O4
Molecular Weight559.015
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
SMILESOpenEye OEToolkits2.0.7CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5
Canonical SMILESCACTVS3.385 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5
InChIInChI1.03 InChI=1S/C29H27ClN6O4/c1-2-26(38)36-23-13-18(6-8-25(23)39-12-11-37)21-15-32-28-27(21)29(34-17-33-28)35-19-7-9-24(22(30)14-19)40-16-20-5-3-4-10-31-20/h3-10,13-15,17,37H,2,11-12,16H2,1H3,(H,36,38)(H2,32,33,34,35)
InChIKeyInChI1.03 ITNSBESGJFQCLA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 154700556