Details of the Drug

General Information of Drug (ID: DMNE1M3)

Drug Name

Benzyl-(9-isopropyl-9H-purin-6-yl)-amine

Synonyms

CHEMBL85015; 111853-20-4; 9H-Purin-6-amine, 9-(1-methylethyl)-N-(phenylmethyl)-; purine deriv. 9; ACMC-20mewm; SCHEMBL754120; BDBM10641; CTK0D3360; DTXSID10444118; 6-(benzylamino)-9-isopropylpurine; ZINC13538226; AKOS030562149; 6-(Benzylamino)-9-isopropyl-9H-purine; N-benzyl-9-isopropyl-9H-purin-6-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

267.33

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H17N5
IUPAC Name: N-benzyl-9-propan-2-ylpurin-6-amine
Canonical SMILES: CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC=CC=C3
InChI: InChI=1S/C15H17N5/c1-11(2)20-10-19-13-14(17-9-18-15(13)20)16-8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,16,17,18)
InChIKey: JBLZWJCKPDQCNX-UHFFFAOYSA-N