DQ1

ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate

Created:	2009-11-05
Last modified:	2011-06-04

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1 entries where DQ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	17

2D diagram of DQ1

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Chemical Component Summary
Name	ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
Systematic Name (OpenEye OEToolkits)	ethyl 4-[5-[[2,4-bis(azanyl)quinazolin-6-yl]methylamino]-2-methoxy-phenoxy]butanoate
Formula	C₂₂ H₂₇ N₅ O₄
Molecular Weight	425.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N
Canonical SMILES	CACTVS	3.352	CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N
InChI	InChI	1.03	InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
InChIKey	InChI	1.03	YUHXPHNBJFUHSN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1165388
PubChem	16038397
ChEMBL	CHEMBL1165388

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