DXQ

7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

Created:	2009-10-09
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where DXQ 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	78
Chiral Atom Count	0
Bond Count	81
Aromatic Bond Count	11

2D diagram of DXQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
Systematic Name (OpenEye OEToolkits)	7-[3-(dimethylamino)propoxy]-6-methoxy-2-[(4S)-4-methyl-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
Formula	C₂₆ H₄₃ N₇ O₂
Molecular Weight	485.665
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O(c3cc2nc(nc(NC1CCN(C)CC1)c2cc3OC)N4CCCN(C)CC4)CCCN(C)C
SMILES	CACTVS	3.352	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
SMILES	OpenEye OEToolkits	1.7.0	CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
Canonical SMILES	CACTVS	3.352	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C
InChI	InChI	1.03	InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
InChIKey	InChI	1.03	XIVUGRBSBIXXJE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL576781
PubChem	44251522
ChEMBL	CHEMBL576781

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.