ISDA: 8Q4N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JIR

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

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 H11 Cl N6

Molecular weight: 298.730

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H11ClN6/c1-17-12-11-13(20-14(15)19-12)21(8-18-11)7-10-4-2-3-9(5-10)6-16/h2-5,8H,7H2,1H3,(H,17,19,20)
InChIKey	InChI	1.06	UCROUMGLMCLSPK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5565834
PubChem	169490986