2-[4-({4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzonitrile

• ChemBase ID: 166211
• Molecular Formular: C33H29N5
• Molecular Mass: 495.61686
• Monoisotopic Mass: 495.24229595
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C#N)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C#N)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C33H29N5/c1-4-9-31-36-32-22(2)18-26(33-35-28-12-7-8-13-29(28)37(33)3)19-30(32)38(31)21-23-14-16-24(17-15-23)27-11-6-5-10-25(27)20-34/h5-8,10-19H,4,9,21H2,1-3H3
• InChIKey: XIEVZYAEXURSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1,3-benzodiazol-1-yl}methyl)phenyl]benzonitrile
• Synonyms: 4'-[(1,4'-Dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile-d3; Telmisartan Impurity G-d3; 2-Descarboxy-2-cyano Telmisartan-d3

Database IDs

• PubChem SID: 162260344
• PubChem CID: 71315624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.315143
• LogD (pH = 7.4): 8.005539
• Log P: 8.02727
• Molar Refractivity: 162.9542 cm^3
• Polarizability: 62.717106 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D289077

Labelled analogue of 2-Descarboxy-2-cyano Telmisartan, an impurity of the angiotensin II receptor antagonist, Telmisartan (T017000).

REFERENCES

• Reddy, M.R. et al.: Int. J. Pharm. Pharmac. Sci., 4, 497 (2012)