IMPPAT Phytochemical information: 
6-Dimethylaminopurine
6-Dimethylaminopurine
Summary

SMILES: CN(c1ncnc2c1[nH]cn2)C
InChI: InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
DeepSMILES: CNcncncc6[nH]cn5)))))))))C
Scaffold Graph/Node/Bond level: c1ncc2[nH]cnc2n1
Scaffold Graph/Node level: C1NCC2NCNC2N1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cN(C)C; cnc; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Imidazopyrimidines
ClassyFire Subclass: Purines and purine derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Purine alkaloids
Synonymous chemical names:
n,n-dimethyl-(1h)-purin-6-amine
External chemical identifiers:
CID:CID_3134; ChEMBL:CHEMBL407391; ChEBI:CHEBI:60281; ZINC:ZINC000013516321; FDASRS:649SA4S2CV; SureChEMBL:SCHEMBL152593; MolPort-003-984-182
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-Dimethylaminopurine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 163.18
Log P RDKit 0.42
Topological polar surface area (Å2) RDKit 57.7
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
6-Dimethylaminopurine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
6-Dimethylaminopurine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.79
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
6-Dimethylaminopurine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000335153HSP90AA1800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.