2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 5296
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1nc2c(c(NCCO)n1)c(c(c1ccccc1)[nH]2)c1ccccc1
• Canonical SMILES: OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
• InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethanol
• Synonyms: 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Database IDs

• PubChem SID: 99444126; 160968725
• PubChem CID: 4369433

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277407
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6686851
• LogD (pH = 7.4): 2.942635
• Log P: 3.107545
• Molar Refractivity: 100.7109 cm^3
• Polarizability: 40.539967 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -4.54
• Solubility (Water): 9.47e-03 g/l

DETAILS

DrugBank - DB07655

Drug information: experimental