A1H90

N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine

Created:	2024-04-30
Last modified:	2024-11-06

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1 entries where A1H90 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	17

2D diagram of A1H90

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Chemical Component Summary
Name	N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine
Formula	C₂₂ H₂₆ Cl₂ N₄ O₃
Molecular Weight	465.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc3Cl)Cl)OC
Canonical SMILES	CACTVS	3.385	CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc3Cl)Cl)OC
InChI	InChI	1.06	InChI=1S/C22H26Cl2N4O3/c1-5-28(6-2)7-8-31-21-11-17-14(9-20(21)30-4)22(26-13-25-17)27-18-12-19(29-3)16(24)10-15(18)23/h9-13H,5-8H2,1-4H3,(H,25,26,27)
InChIKey	InChI	1.06	YEUBZDYIRNCXGP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172408447

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.