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


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
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.661485


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
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001233ENSG00000069956MAPK65597ChEMBL
TAR_EXP_001231ENSG00000102882MAPK35595ChEMBL
TAR_EXP_001224ENSG00000168078PBK55872ChEMBL
TAR_EXP_000723ENSG00000096384HSP90AB13326BindingDB, ChEMBL
TAR_EXP_000735ENSG00000166736HTR3A3359BindingDB
TAR_EXP_000783ENSG00000162434JAK13716ChEMBL
TAR_EXP_000855ENSG00000075413MARK34140ChEMBL
TAR_EXP_001212ENSG00000163932PRKCD5580ChEMBL
TAR_EXP_000872ENSG00000197442MAP3K54217ChEMBL
TAR_EXP_000858ENSG00000198355PIM3415116ChEMBL
TAR_EXP_001198ENSG00000288516PRKACA5566ChEMBL
TAR_EXP_001195ENSG00000162409PRKAA25563ChEMBL
TAR_EXP_001144ENSG00000169118CSNK1G153944ChEMBL
TAR_EXP_001139ENSG00000166851PLK15347ChEMBL
TAR_EXP_001119ENSG00000137193PIM15292ChEMBL
TAR_EXP_001094ENSG00000134602STK2651765ChEMBL
TAR_EXP_001087ENSG00000140992PDPK15170ChEMBL
TAR_EXP_001045ENSG00000102225CDK165127ChEMBL
TAR_EXP_001236ENSG00000185386MAPK115600ChEMBL
TAR_EXP_000959ENSG00000117650NEK24751ChEMBL
TAR_EXP_001208ENSG00000058729RIOK255781ChEMBL
TAR_EXP_001043ENSG00000105053VRK351231ChEMBL
TAR_EXP_001431ENSG00000177189RPS6KA36197ChEMBL
TAR_EXP_001244ENSG00000108984MAP2K65608ChEMBL
TAR_EXP_001938ENSG00000172939OXSR19943ChEMBL
TAR_EXP_001927ENSG00000065613SLK9748ChEMBL
TAR_EXP_001891ENSG00000164543STK17A9263ChEMBL
TAR_EXP_001853ENSG00000105173CCNE1898ChEMBL
TAR_EXP_001827ENSG00000100490CDKL18814ChEMBL
TAR_EXP_001802ENSG00000115661STK168576ChEMBL
TAR_EXP_001746ENSG00000148660CAMK2G818ChEMBL
TAR_EXP_001744ENSG00000145349CAMK2D817ChEMBL
TAR_EXP_001743ENSG00000058404CAMK2B816ChEMBL
TAR_EXP_001742ENSG00000070808CAMK2A815ChEMBL
TAR_EXP_001740ENSG00000152495CAMK4814ChEMBL
TAR_EXP_001682ENSG00000115085ZAP707535BindingDB, ChEMBL
TAR_EXP_001672ENSG00000028116VRK27444ChEMBL
TAR_EXP_001671ENSG00000100749VRK17443ChEMBL
TAR_EXP_001576ENSG00000072786STK106793ChEMBL
TAR_EXP_001574ENSG00000087586AURKA6790ChEMBL
TAR_EXP_001573ENSG00000101109STK46789ChEMBL
TAR_EXP_000722ENSG00000080824HSP90AA13320ChEMBL
TAR_EXP_001287ENSG00000008118CAMK1G57172ChEMBL
TAR_EXP_001286ENSG00000101349PAK557144ChEMBL
TAR_EXP_001283ENSG00000183049CAMK1D57118ChEMBL
TAR_EXP_001241ENSG00000126934MAP2K25605ChEMBL
TAR_EXP_000660ENSG00000082701GSK3B2932ChEMBL
TAR_EXP_000316ENSG00000104936DMPK1760ChEMBL
TAR_EXP_000422ENSG00000120899PTK2B2185ChEMBL
TAR_EXP_000027ENSG00000123374CDK21017ChEMBL
TAR_EXP_000451ENSG00000154310TNIK23043ChEMBL
TAR_EXP_000042ENSG00000130669PAK410298ChEMBL
TAR_EXP_000055ENSG00000115694STK2510494ChEMBL
TAR_EXP_000064ENSG00000110931CAMKK210645ChEMBL
TAR_EXP_000067BUB1B-PAK6106821730ChEMBL
TAR_EXP_000072ENSG00000142731PLK410733ChEMBL
TAR_EXP_000078ENSG00000119408NEK610783ChEMBL
TAR_EXP_000101ENSG00000102096PIM211040ChEMBL
TAR_EXP_000107ENSG00000149554CHEK11111ChEMBL
TAR_EXP_000118ENSG00000183765CHEK211200ChEMBL
TAR_EXP_000136ENSG00000112079STK3811329ChEMBL
TAR_EXP_000167ENSG00000013441CLK11195ChEMBL
TAR_EXP_000168ENSG00000176444CLK21196ChEMBL
TAR_EXP_000034ENSG00000105810CDK61021ChEMBL
TAR_EXP_000171ENSG00000188906LRRK2120892BindingDB, ChEMBL
TAR_EXP_000365ENSG00000072518MARK22011ChEMBL
TAR_EXP_000291ENSG00000167657DAPK31613ChEMBL
TAR_EXP_000230ENSG00000151292CSNK1G31456ChEMBL
TAR_EXP_000229ENSG00000133275CSNK1G21455ChEMBL
TAR_EXP_000169ENSG00000179335CLK31198ChEMBL