tert-butyl 4-[2-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-oxoethyl]piperazine-1-carboxylate

• ChemBase ID: 162561
• Molecular Formular: C28H38N6O5
• Molecular Mass: 538.63852
• Monoisotopic Mass: 538.29036835
• SMILES: [nH]1c(nc2c(c1=O)n(nc2CCC)C)c1c(ccc(c1)C(=O)CN1CCN(CC1)C(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H38N6O5/c1-7-9-20-23-24(32(6)31-20)26(36)30-25(29-23)19-16-18(10-11-22(19)38-8-2)21(35)17-33-12-14-34(15-13-33)27(37)39-28(3,4)5/h10-11,16H,7-9,12-15,17H2,1-6H3,(H,29,30,36)
• InChIKey: YPOYLHNWQKDIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-oxoethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-oxoethyl]piperazine-1-carboxylate
• Synonyms: N-Boc-N-desethyl Acetildenafil

Database IDs

• PubChem SID: 162256696
• PubChem CID: 71314159

CALCULATED PROPERTIES

• Acid pKa: 10.921597
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.615305
• LogD (pH = 7.4): 2.646962
• Log P: 2.6474981
• Molar Refractivity: 161.4548 cm^3
• Polarizability: 56.005733 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B646280

Intermediate in the production of Acetildenafil metabolites.