RCSB PDB - 38R Ligand Summary Page

38R

[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile

Created: 2012-11-30
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count17
2D diagram of 38R

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Chemical Component Summary

Name[4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
Systematic Name (OpenEye OEToolkits)2-[4-[[4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
FormulaC20 H21 N7
Molecular Weight359.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#CCc1ccc(cc1)Nc2nccc(n2)Nc3cc(nn3)C4CCCC4
SMILESCACTVS3.385N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4
Canonical SMILESCACTVS3.385 N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4CCCC4)n2)cc1
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4CCCC4
InChIInChI1.03 InChI=1S/C20H21N7/c21-11-9-14-5-7-16(8-6-14)23-20-22-12-10-18(25-20)24-19-13-17(26-27-19)15-3-1-2-4-15/h5-8,10,12-13,15H,1-4,9H2,(H3,22,23,24,25,26,27)
InChIKeyInChI1.03 VKAOLAKWGBXOCQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 45111334