NQB

N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE

Created:	2011-11-30
Last modified:	2014-09-05

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1 entries where NQB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	12

2D diagram of NQB

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Chemical Component Summary
Name	N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)	N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]benzamide
Formula	C₂₄ H₂₇ N₅ O₂
Molecular Weight	417.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1CC1)c2cc(c(cc2)C)N3C(=O)c4cc(ccc4N=C3)N5CCN(C)CC5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CC5
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)NC5CC5
InChI	InChI	1.03	InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
InChIKey	InChI	1.03	ZMAZXHICVRYLQN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2031465
PubChem	11373432
ChEMBL	CHEMBL2031465

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.