RQS

N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide

Created:2020-02-24
Last modified:  2020-12-16

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count44
Aromatic Bond Count22
2D diagram of RQS

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Chemical Component Summary

NameN-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
Systematic Name (OpenEye OEToolkits)~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
FormulaC20 H16 N4 O
Molecular Weight328.367
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
SMILESCACTVS3.385O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
Canonical SMILESCACTVS3.385 O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
InChIInChI1.03 InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
InChIKeyInChI1.03 ZUWTWEPWXCWEFD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155289261