A1AZ6

(2E)-4-(dimethylamino)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide

Created:	2024-07-29
Last modified:	2024-09-27

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1 entries where A1AZ6 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	88
Chiral Atom Count	0
Bond Count	89
Aromatic Bond Count	11

2D diagram of A1AZ6

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Chemical Component Summary
Name	(2E)-4-(dimethylamino)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
Systematic Name (OpenEye OEToolkits)	(~{E})-4-(dimethylamino)-~{N}-[4-[6-(dimethylamino)hexylamino]-2-[5-(dimethylamino)pentylamino]quinazolin-6-yl]but-2-enamide
Formula	C₂₉ H₅₀ N₈ O
Molecular Weight	526.76
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C\C=C\C(=O)Nc1cc2c(cc1)nc(NCCCCCN(C)C)nc2NCCCCCCN(C)C
SMILES	CACTVS	3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)C=CCN(C)C)cc12
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)C=CCN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)\C=C\CN(C)C)cc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)/C=C/CN(C)C
InChI	InChI	1.06	InChI=1S/C29H50N8O/c1-35(2)20-12-8-7-10-18-30-28-25-23-24(32-27(38)15-14-22-37(5)6)16-17-26(25)33-29(34-28)31-19-11-9-13-21-36(3)4/h14-17,23H,7-13,18-22H2,1-6H3,(H,32,38)(H2,30,31,33,34)/b15-14+
InChIKey	InChI	1.06	YCBIMOYJAYMCOJ-CCEZHUSRSA-N

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.