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

• ChemBase ID: 5288
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1ccccc1c1c2c(NC[C@@H](C)O)ncnc2[nH]c1c1ccccc1
• Canonical SMILES: C[C@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O
• InChI: InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
• InChIKey: VBASHTSSQNDDAS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: (2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol
• Synonyms: (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

Database IDs

• PubChem SID: 160968717; 99444118
• PubChem CID: 4369434

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.086484
• LogD (pH = 7.4): 3.359763
• Log P: 3.52412
• Molar Refractivity: 105.1297 cm^3
• Polarizability: 42.38697 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.93
• LOG S: -4.67
• Solubility (Water): 7.44e-03 g/l

DETAILS

DrugBank - DB07647

Drug information: experimental