ISDA: 9CUX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AZ5

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncncc2c1

InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H

InChI Key: JWVCLYRUEFBMGU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H45 N7 O

Molecular weight: 483.693

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 22

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-[4-[6-(dimethylamino)hexylamino]-2-[5-(dimethylamino)pentylamino]quinazolin-6-yl]but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)\C=C\C)NCCCCCN(C)C
InChI	InChI	1.06	InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+
InChIKey	InChI	1.06	XCVDIAHHCKQHFZ-MKMNVTDBSA-N
SMILES_CANONICAL	CACTVS	3.385	C/C=C/C(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1
SMILES	CACTVS	3.385	CC=CC(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C/C=C/C(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC=CC(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C