REB

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

Created:	2010-09-01
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where REB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of REB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
Systematic Name (OpenEye OEToolkits)	2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
Formula	C₁₈ H₁₇ N₇
Molecular Weight	331.374
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4
SMILES	CACTVS	3.370	N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4
Canonical SMILES	CACTVS	3.370	N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4
InChI	InChI	1.03	InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKey	InChI	1.03	YRRRHSNOXWKVDL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	45111332

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.