ISDA: 8Q3A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IYQ

IUPAC Name: 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cnc3cncnc32)cc1

InChI: InChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-15-11-6-13-8-14-12(11)16/h1-6,8-9H,7H2

InChI Key: MDOUSORGCMUMBO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 Cl N6 O

Molecular weight: 316.746

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20)
InChIKey	InChI	1.06	DMZNZMOMVYHSJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5562754
PubChem	169449355