1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 171367
• Molecular Formular: C25H34N6O3S
• Molecular Mass: 498.64086
• Monoisotopic Mass: 498.24130998
• SMILES: n1c([nH]c2c(c1=S)n(nc2CCC)C)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO)C
• InChI: InChI=1S/C25H34N6O3S/c1-4-6-19-22-23(29(3)28-19)25(35)27-24(26-22)18-15-17(7-8-21(18)34-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,35)
• InChIKey: GOXVEZHZFNNJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
• Synonyms: 5-[2-Ethoxy-5-[2-[4-(2-hydroxyethyl)-1-piperazinyl]acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-7-thio-pyrazolo[4,3-d]pyrimidine; 1-[3-(6,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]-2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanone; Hydroxythio Acetildenafil

Database IDs

• CAS Number: 1159977-47-5
• PubChem SID: 164227277
• PubChem CID: 46781908

CALCULATED PROPERTIES

• Acid pKa: 8.55622
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.24799593
• LogD (pH = 7.4): 1.6229762
• Log P: 1.6644237
• Molar Refractivity: 155.6042 cm^3
• Polarizability: 54.272144 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H963100

A Sildenafil (S435000) analog, is said to enhance male sexual function