2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine

C17H18N4O3S — CID 175274766

IUPAC2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine
SMILESCOc1ccc(CC=CCS(=O)(=O)c2ncc3ncn(C)c3n2)cc1
InChIInChI=1S/C17H18N4O3S/c1-21-12-19-15-11-18-17(20-16(15)21)25(22,23)10-4-3-5-13-6-8-14(24-2)9-7-13/h3-4,6-9,11-12H,5,10H2,1-2H3
InChIKeySMHJPTHAGLGGPI-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine

2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine (PubChem CID 175274766) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine
PubChem CID175274766
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine
SMILESCOc1ccc(CC=CCS(=O)(=O)c2ncc3ncn(C)c3n2)cc1
InChIInChI=1S/C17H18N4O3S/c1-21-12-19-15-11-18-17(20-16(15)21)25(22,23)10-4-3-5-13-6-8-14(24-2)9-7-13/h3-4,6-9,11-12H,5,10H2,1-2H3
InChIKeySMHJPTHAGLGGPI-UHFFFAOYSA-N
XLogP1.94
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine?
The IUPAC name of 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine (CID 175274766) is 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine is COc1ccc(CC=CCS(=O)(=O)c2ncc3ncn(C)c3n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine?
The InChIKey is SMHJPTHAGLGGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-21-12-19-15-11-18-17(20-16(15)21)25(22,23)10-4-3-5-13-6-8-14(24-2)9-7-13/h3-4,6-9,11-12H,5,10H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine?
2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine has a molecular weight of 358.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)but-2-enylsulfonyl]-9-methylpurine is sourced from PubChem (CID 175274766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).