2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide

C21H18FN5O3 — CID 53088237

IUPAC2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1
InChIInChI=1S/C21H18FN5O3/c1-3-30-15-10-4-12(5-11-15)19-24-16(18(23)28)17-20(25-19)27(21(29)26(17)2)14-8-6-13(22)7-9-14/h4-11H,3H2,1-2H3,(H2,23,28)
InChIKeyLFJYIYYIHSXAGO-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide

2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide (PubChem CID 53088237) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
PubChem CID53088237
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1
InChIInChI=1S/C21H18FN5O3/c1-3-30-15-10-4-12(5-11-15)19-24-16(18(23)28)17-20(25-19)27(21(29)26(17)2)14-8-6-13(22)7-9-14/h4-11H,3H2,1-2H3,(H2,23,28)
InChIKeyLFJYIYYIHSXAGO-UHFFFAOYSA-N
XLogP2.42
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide (CID 53088237) is 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide is CCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The InChIKey is LFJYIYYIHSXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-3-30-15-10-4-12(5-11-15)19-24-16(18(23)28)17-20(25-19)27(21(29)26(17)2)14-8-6-13(22)7-9-14/h4-11H,3H2,1-2H3,(H2,23,28).
What are the key properties of 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).