5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 169352
• Molecular Formular: C24H32N6O3
• Molecular Mass: 452.54928
• Monoisotopic Mass: 452.25358891
• SMILES: C1CN(CCN1C(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)
• InChIKey: BNQTXDVBJLRWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-[2-Ethoxy-5-[(4-ethyl-1-piperazinyl)carbonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; Fondenafil

Database IDs

• CAS Number: 944241-52-5
• PubChem SID: 162263484
• PubChem CID: 71316925

CALCULATED PROPERTIES

• Acid pKa: 9.021435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36229917
• LogD (pH = 7.4): 1.7726672
• Log P: 1.868231
• Molar Refractivity: 141.543 cm^3
• Polarizability: 47.65167 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F685400

Sildenafil (S435000) related compound found in health foods.

REFERENCES

• Hamilton, et al.: J. Med. Chem., 30, 91 (1987)