5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase ID: 128414
• Molecular Formular: C26H37N5O5S
• Molecular Mass: 531.66748
• Monoisotopic Mass: 531.25154031
• SMILES: n1c2c(CCC)cn(CC)c2c(=O)[nH]c1c1cc(ccc1OCCC)S(=O)(=O)N1CCN(CCO)CC1
• Canonical SMILES: CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)cn2CC)S(=O)(=O)N1CCN(CC1)CCO
• InChI: InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
• InChIKey: MIJFNYMSCFYZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: mirodenafil
• Synonyms: Mirodenafil

Database IDs

• CAS Number: 862189-95-5
• PubChem SID: 162222721
• PubChem CID: 12001014
• Unique Ingredient Identifier: 504G362H0H
• Wikipedia Title: Mirodenafil

CALCULATED PROPERTIES

• Acid pKa: 9.257719
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.044793
• LogD (pH = 7.4): 2.5257294
• Log P: 2.5426025
• Molar Refractivity: 146.6147 cm^3
• Polarizability: 55.3112 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled