4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

• ChemBase ID: 1534
• Molecular Formular: C28H29F3N6
• Molecular Mass: 506.5652696
• Monoisotopic Mass: 506.24057962
• SMILES: C[C@H](Nc1nccc(n1)c1c(nc(C2CCNCC2)n1C)c1cc(ccc1)C(F)(F)F)c1ccccc1
• Canonical SMILES: Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1
• InChI: InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
• InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-methyl-2-(piperidin-4-yl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
• Synonyms: 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine

Database IDs

• PubChem SID: 160964991; 46506130
• PubChem CID: 447721

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.244404
• LogD (pH = 7.4): 3.0120513
• Log P: 5.5381975
• Molar Refractivity: 139.9969 cm^3
• Polarizability: 54.23575 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.43
• LOG S: -5.06
• Solubility (Water): 4.38e-03 g/l

DETAILS

DrugBank - DB01761

Drug information: experimental