6-Dimethylaminopurine

Details

• Internal ID: e956a136-782d-410b-bf8a-fbd896c458bd
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines
• IUPAC Name: N,N-dimethyl-7H-purin-6-amine
• 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)
• InChI Key: BVIAOQMSVZHOJM-UHFFFAOYSA-N
• Popularity: 671 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉N₅
• Molecular Weight: 163.18 g/mol
• Exact Mass: 163.08579531 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 938-55-6
• 6-(Dimethylamino)purine
• N,N-dimethyl-7H-purin-6-amine
• N,N-Dimethyladenine
• N6,N6-Dimethyladenine
• 6-Dimethyladenine
• N(6),N(6)-Dimethyladenine
• Dimethyladenine
• 1H-Purin-6-amine, N,N-dimethyl-
• Adenine, N,N-dimethyl-
• N,N-Dimethyl-9H-purin-6-amine
• 6,6-Dimethyladenine
• N,N-Dimethyl-6-aminopurine
• Adenine, N6,N6-dimethyl-
• Purine, 6-(dimethylamino)-
• NSC 401568
• N(6)-dimethyladenine
• CHEBI:60281
• 6-Dimethylamino-9H-purine
• 649SA4S2CV
• CHEMBL407391
• N,N-dimethyl-1H-purin-6-amine
• NSC-401568
• 104245-07-0
• 6-DMAP
• n,n-dimethyl-adenine
• Protein Kinase Inhibitor, DMAP
• EINECS 213-344-3
• 6-(dimethylamino)-Purine
• UNII-649SA4S2CV
• 42C
• Adenine,N-dimethyl-
• MFCD00005573
• 6-Dimethylamine purine
• Kinome_3442
• Purine, 6-dimethylamino
• N6,N6 -dimethyladenine
• N6,N6-dimethyl-Adenine
• Maybridge3_000221
• Epitope ID:140948
• AMIKACINSULFATE1:1.8
• SCHEMBL152593
• PU09
• 1H-Purin-6-amine,N-dimethyl-
• BDBM92422
• DTXSID20239658
• Dimethyl-(9H-purin-6-yl)-amine
• HMS1431K01
• 6-(Dimethylamino)purine, >=98%
• N,N-Dimethyl-9H-purin-6-amine #
• MFCD00079113
• NSC401568
• s6088
• AKOS005445384
• AKOS015850812
• AKOS028109175
• CS-W010844
• DS-6256
• HY-W010128
• IDI1_011608
• SY050761
• 6-(Dimethylamino)purineN,N-Dimethyladenine
• 9H-PURIN-6-AMINE, N,N-DIMETHYL-
• D3894
• FT-0620814
• EN300-63840
• D-4800
• T71480
• A934230
• Q15632695
• Z1258992637

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.7668	76.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5785	57.85%
OATP2B1 inhibitior	-	0.8697	86.97%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6569	65.69%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.9004	90.04%
CYP3A4 substrate	-	0.5796	57.96%
CYP2C9 substrate	-	0.8297	82.97%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.5994	59.94%
CYP2C9 inhibition	-	0.9278	92.78%
CYP2C19 inhibition	-	0.6039	60.39%
CYP2D6 inhibition	+	0.6047	60.47%
CYP1A2 inhibition	+	0.9140	91.40%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.5808	58.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.3969	39.69%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.8686	86.86%
Skin irritation	+	0.5410	54.10%
Skin corrosion	-	0.7911	79.11%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5564	55.64%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.9049	90.49%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6498	64.98%
Acute Oral Toxicity (c)	III	0.4869	48.69%
Estrogen receptor binding	-	0.7670	76.70%
Androgen receptor binding	-	0.5469	54.69%
Thyroid receptor binding	-	0.6717	67.17%
Glucocorticoid receptor binding	-	0.7764	77.64%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	-	0.8919	89.19%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.6872	68.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL290	Q13370	Phosphodiesterase 3B	88.03%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.61%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.25%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.07%	98.75%

Plants that contains it

• Spiraea japonica var. formosana

Cross-Links

• PubChem: 3134
• LOTUS: LTS0223289
• wikiData: Q15632695