X6D

6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE

Created:	2010-02-17
Last modified:	2020-06-05

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1 entries where X6D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	23

2D diagram of X6D

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Chemical Component Summary
Name	6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Synonyms	CTT137444
Systematic Name (OpenEye OEToolkits)	6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[5,4-b]pyridine
Formula	C₂₈ H₃₀ Br Cl N₆ O
Molecular Weight	581.934
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6
SMILES	CACTVS	3.352	Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
Canonical SMILES	CACTVS	3.352	Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
Canonical SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
InChI	InChI	1.03	InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)
InChIKey	InChI	1.03	IZRXRZKKTJHSGV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1083772
PubChem	46224500
ChEMBL	CHEMBL1083772

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.