ISDA: 9QRL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I9T

IUPAC Name: Ibezapolstat

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(NCc2ccccc2)nc2ncn(CCN3CCOCC3)c12

InChI: InChI=1S/C18H22N6O2/c25-17-15-16(20-13-24(15)7-6-23-8-10-26-11-9-23)21-18(22-17)19-12-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H2,19,21,22,25)

InChI Key: JFQAJODENAOKRY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 Cl2 N6 O2

Molecular weight: 423.296

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1~{H}-purin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)
InChIKey	InChI	1.06	DEGSGBKTODESHH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl
SMILES	CACTVS	3.385	Clc1ccc(CNC2=Nc3ncn(CCN4CCOCC4)c3C(=O)N2)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CNC2=Nc3c(n(cn3)CCN4CCOCC4)C(=O)N2)Cl)Cl

Chemical Database Mapping