Methapyrilene

Details

• Internal ID: 15db81a9-5c1c-4a05-ae63-8ca190938c16
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines
• IUPAC Name: N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
• SMILES (Canonical): CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2
• SMILES (Isomeric): CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2
• InChI: InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
• InChI Key: HNJJXZKZRAWDPF-UHFFFAOYSA-N
• Popularity: 448 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉N₃S
• Molecular Weight: 261.39 g/mol
• Exact Mass: 261.12996879 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 2.60

Synonyms

• Thenylpyramine
• Pyrinistol
• Thionylan
• Restryl
• 91-80-5
• Metapyrilene
• Sleepwell
• Semikon
• Tenalin
• Paradormalene
• Lullamin
• Pyrathyn
• Pyrinistab
• Thenylene
• Rest-on
• Histadryl
• methypyrilene
• RCRA waste number U155
• 1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-
• Histadyl
• A 3322
• N,N-Dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine
• AH-42
• NCI-C55550
• N-(alpha-Pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine
• 2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine
• N,N-Dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-1,2-ethanediamine
• 2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine
• CHEBI:6820
• N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine
• A01LX40298
• Pyridine, 2-((2-(dimethylamino)ethyl)-2-thenylamino)-
• Pyrahistine
• Histase
• Thenylene base
• Tenalin base
• A-3322
• Methapyrilene 2000 microg/mL in Dichloromethane
• Pyridine, 2-[[2-(dimethylamino)ethyl]-2-thenylamino]-
• Metapirilene [DCIT]
• A 3322; AH 42; Pyrinistol; Rest-on; Restryl; Semikon
• Methapyrilene, (base)
• Metapirilene
• Metapirileno
• Methapyrilenum
• Methapyrilene [INN:BAN]
• N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine
• Metapirileno [INN-Spanish]
• Methapyrilenum [INN-Latin]
• CCRIS 5429
• HSDB 4163
• NCI-C09018
• CAS-135-23-9
• EINECS 202-099-8
• RCRA waste no. U155
• BRN 0220729
• Methapyriline
• UNII-A01LX40298
• Teralin (Salt/Mix)
• Histadyl (Salt/Mix)
• Lullamin (Salt/Mix)
• Methacon (Salt/Mix)
• Somnicaps (Salt/Mix)
• Spectrum_001573
• Prestwick0_000342
• Prestwick1_000342
• Prestwick2_000342
• Prestwick3_000342
• Spectrum2_001986
• Spectrum3_001902
• Spectrum4_000176
• Spectrum5_001017
• Lopac-M-9125
• Tem-Histine (Salt/Mix)
• METHAPYRILENE [MI]
• METHAPYRILENE [INN]
• METHAPYRILENE [HSDB]
• Lopac0_000851
• SCHEMBL19209
• BSPBio_000403
• BSPBio_003464
• KBioGR_000691
• KBioSS_002053
• METHAPYRILENE [VANDF]
• 5-22-08-00401 (Beilstein Handbook Reference)
• DivK1c_000928
• METHAPYRILENE [MART.]
• SPBio_002171
• SPBio_002324
• METHAPYRILENE [WHO-DD]
• BPBio1_000445
• CHEMBL1411979
• DTXSID2023278
• BDBM81469
• KBio1_000928
• KBio2_002053
• KBio2_004621
• KBio2_007189
• KBio3_002968
• HNJJXZKZRAWDPF-UHFFFAOYSA-N
• NINDS_000928
• NSC_4098
• AKOS040748909
• N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
• CCG-204934
• DB04819
• SDCCGSBI-0050827.P004
• CAS_91-80-5
• IDI1_000928
• NCGC00015704-01
• NCGC00015704-02
• NCGC00015704-03
• NCGC00015704-04
• NCGC00015704-05
• NCGC00015704-06
• NCGC00015704-13
• NCGC00162277-01
• SBI-0050827.P003
• HY-111130
• AB00053658
• CS-0034345
• AB00053658_12
• AB00053658_13
• L001018
• BRD-K47323024-003-05-3
• BRD-K47323024-003-15-2
• Q59854145
• N-(.alpha.-Pyridyl)-N-(.alpha.-thenyl)-N',N'-dimethylethylenediamine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.10%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL2828	P48730	Casein kinase I delta	95.18%	93.08%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.79%	94.73%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.50%	85.49%
CHEMBL221	P23219	Cyclooxygenase-1	89.90%	90.17%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	88.52%	88.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.52%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.74%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.21%	96.67%
CHEMBL3524	P56524	Histone deacetylase 4	85.02%	92.97%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.17%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.45%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.97%	93.65%
CHEMBL2801	Q13557	CaM kinase II delta	81.79%	84.49%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.63%	89.44%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.52%	88.56%

Plants that contains it

• Thermopsis alterniflora

Cross-Links

• PubChem: 4098
• LOTUS: LTS0234278
• wikiData: Q59854145