ISDA: 5N68

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8OK

IUPAC Name: 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2nc(-c3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1

InChI: InChI=1S/C26H26N4O/c1-2-6-20(7-3-1)14-15-27-26-23-8-4-5-9-24(23)28-25(29-26)21-10-12-22(13-11-21)30-16-18-31-19-17-30/h1-13H,14-19H2,(H,27,28,29)

InChI Key: PQHJUMZSJFNNGX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H27 N5 O

Molecular weight: 425.525

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H27N5O/c27-21-8-11-23-24(18-21)29-25(30-26(23)28-13-12-19-4-2-1-3-5-19)20-6-9-22(10-7-20)31-14-16-32-17-15-31/h1-11,18H,12-17,27H2,(H,28,29,30)
InChIKey	InChI	1.03	WGLAXIALKDLESY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5
SMILES	CACTVS	3.385	Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccc(cc4)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccc(cc4)N5CCOCC5)N

Chemical Database Mapping

Database	Reference ID
PubChem	129900319

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