Mirodenafil

C26H37N5O5S — CID 135497803

IUPAC5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
InChIInChI=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)
InChIKeyMIJFNYMSCFYZNY-UHFFFAOYSA-N
MW531.70 g/mol
LogP2.20
Rot. Bonds11

About Mirodenafil

Mirodenafil (PubChem CID 135497803) has the molecular formula C26H37N5O5S and a molecular weight of 531.70 g/mol. Its IUPAC name is 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound NameMirodenafil
PubChem CID135497803
Molecular FormulaC26H37N5O5S
Molecular Weight531.70 g/mol
Exact Mass531.25
IUPAC Name5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
InChIInChI=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)
InChIKeyMIJFNYMSCFYZNY-UHFFFAOYSA-N
XLogP2.20
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity902

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Mirodenafil?
The IUPAC name of Mirodenafil (CID 135497803) is 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for Mirodenafil?
The canonical SMILES for Mirodenafil is CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC.
What is the InChIKey of Mirodenafil?
The InChIKey is MIJFNYMSCFYZNY-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of Mirodenafil?
Mirodenafil has a molecular weight of 531.70 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Mirodenafil is sourced from PubChem (CID 135497803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).