2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

C22H20FN5O3 — CID 22577547

IUPAC2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C22H20FN5O3/c1-2-3-12-31-16-10-4-13(5-11-16)20-25-17(19(24)29)18-21(27-20)28(22(30)26-18)15-8-6-14(23)7-9-15/h4-11H,2-3,12H2,1H3,(H2,24,29)(H,26,30)
InChIKeyJOUYJOFZMOGWCD-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.19
Rot. Bonds7

About 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 22577547) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID22577547
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C22H20FN5O3/c1-2-3-12-31-16-10-4-13(5-11-16)20-25-17(19(24)29)18-21(27-20)28(22(30)26-18)15-8-6-14(23)7-9-15/h4-11H,2-3,12H2,1H3,(H2,24,29)(H,26,30)
InChIKeyJOUYJOFZMOGWCD-UHFFFAOYSA-N
XLogP3.19
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16806755
2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 24821926
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267847
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
CID 130340425
9-(4-fluorophenyl)-2-(furan-2-yl)-8-oxo-7H-purine-6-carboxamide
CID 7196917
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 22577547) is 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is CCCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is JOUYJOFZMOGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-2-3-12-31-16-10-4-13(5-11-16)20-25-17(19(24)29)18-21(27-20)28(22(30)26-18)15-8-6-14(23)7-9-15/h4-11H,2-3,12H2,1H3,(H2,24,29)(H,26,30).
What are the key properties of 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 22577547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).