2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

C24H24FN5O3 — CID 53088207

IUPAC2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3CC)cc1
InChIInChI=1S/C24H24FN5O3/c1-3-5-14-33-18-12-6-15(7-13-18)22-27-19(21(26)31)20-23(28-22)30(24(32)29(20)4-2)17-10-8-16(25)9-11-17/h6-13H,3-5,14H2,1-2H3,(H2,26,31)
InChIKeyCYAOMNBACLHLOL-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.69
Rot. Bonds8

About 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088207) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
PubChem CID53088207
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3CC)cc1
InChIInChI=1S/C24H24FN5O3/c1-3-5-14-33-18-12-6-15(7-13-18)22-27-19(21(26)31)20-23(28-22)30(24(32)29(20)4-2)17-10-8-16(25)9-11-17/h6-13H,3-5,14H2,1-2H3,(H2,26,31)
InChIKeyCYAOMNBACLHLOL-UHFFFAOYSA-N
XLogP3.69
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
CID 53088184
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088232
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
CID 53043709

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (CID 53088207) is 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is CCCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3CC)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The InChIKey is CYAOMNBACLHLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-3-5-14-33-18-12-6-15(7-13-18)22-27-19(21(26)31)20-23(28-22)30(24(32)29(20)4-2)17-10-8-16(25)9-11-17/h6-13H,3-5,14H2,1-2H3,(H2,26,31).
What are the key properties of 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).