HY7

8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE

Created:	2012-03-05
Last modified:	2014-09-05

Find Related PDB Entry
1 entries where HY7 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	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	10

2D diagram of HY7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
Systematic Name (OpenEye OEToolkits)	8-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Formula	C₁₆ H₁₇ Br N₄ O₂
Molecular Weight	377.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4
SMILES	CACTVS	3.385	CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
Canonical SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br
InChI	InChI	1.03	InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)
InChIKey	InChI	1.03	OOINHKLROPYETD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2035633
PubChem	135566647, 44230252
ChEMBL	CHEMBL2035633

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.