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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 861393-28-4
• MDL Number: MFCD09970333
• PubChem SID: 162249034
• PubChem CID: 23232014

CALCULATED PROPERTIES

• Acid pKa: 11.888609
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.0476465
• LogD (pH = 7.4): 4.075359
• Log P: 4.0757375
• Molar Refractivity: 134.2502 cm^3
• Polarizability: 52.189323 Å^3
• Polar Surface Area: 120.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: off-white to light brown powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H30N6O3

DETAILS

Sigma Aldrich - A0862

Biochem/physiol Actions
A-740003 is a selective P2X7 purinoceptor antagonist.