RAJ

N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE

Created:	2007-01-31
Last modified:	2011-06-04

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2 entries where RAJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	25

2D diagram of RAJ

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Chemical Component Summary
Name	N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
Systematic Name (OpenEye OEToolkits)	N-[3-(3-dimethylaminopropyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
Formula	C₂₉ H₂₉ F₃ N₆ O
Molecular Weight	534.575
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(cc(c1)NC(=O)c2cc(c(cc2)C)Nc3ncccc3c4ncncc4)CCCN(C)C
SMILES	CACTVS	3.341	CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CCCN(C)C
Canonical SMILES	CACTVS	3.341	CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CCCN(C)C
InChI	InChI	1.03	InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)
InChIKey	InChI	1.03	OHHGYJBFPVJURR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL221484
PubChem	11497471
ChEMBL	CHEMBL221484

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.