Home > Compound List > Compound details
861393-28-4 molecular structure
click picture or here to close

N-{1-[2-cyano-3-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide

ChemBase ID: 154896
Molecular Formular: C26H30N6O3
Molecular Mass: 474.5548
Monoisotopic Mass: 474.23793885
SMILES and InChIs

SMILES:
CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc1cccc2c1cccn2
Canonical SMILES:
N#C/N=C(/Nc1cccc2c1cccn2)\NC(C(C)(C)C)NC(=O)Cc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
InChIKey:
PUHSRMSFDASMAE-UHFFFAOYSA-N

Cite this record

CBID:154896 http://www.chembase.cn/molecule-154896.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[2-cyano-3-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
IUPAC Traditional name
N-{1-[2-cyano-3-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Synonyms
N-(1-{[(cyanoimino)(5-quinolinylamino) methyl] amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide
A-740003
CAS Number
861393-28-4
MDL Number
MFCD09970333
PubChem SID
162249034
PubChem CID
23232014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A0862 external link Add to cart Please log in.
Data Source Data ID
PubChem 23232014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.888609  H Acceptors
H Donor LogD (pH = 5.5) 4.0476465 
LogD (pH = 7.4) 4.075359  Log P 4.0757375 
Molar Refractivity 134.2502 cm3 Polarizability 52.189323 Å3
Polar Surface Area 120.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
off-white to light brown powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C26H30N6O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0862 external link
Biochem/physiol Actions
A-740003 is a selective P2X7 purinoceptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle