7-{[2-(diphenylamino)pyrimidin-5-yl]formamido}-N-hydroxyheptanamide

• ChemBase ID: 312880
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1cccc(c1)N(c1ccccc1)c1ncc(cn1)C(=O)NCCCCCCC(=O)NO
• Canonical SMILES: ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
• InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(diphenylamino)pyrimidin-5-yl]formamido}-N-hydroxyheptanamide
• IUPAC Traditional name: 7-{[2-(diphenylamino)pyrimidin-5-yl]formamido}-N-hydroxyheptanamide
• Synonyms: ACY-1215

Database IDs

• CAS Number: 1316214-52-4

CALCULATED PROPERTIES

• Acid pKa: 8.907525
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.6514676
• LogD (pH = 7.4): 3.638408
• Log P: 3.651637
• Molar Refractivity: 122.7327 cm^3
• Polarizability: 46.412617 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base