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

C14H12FN5O2 — CID 7599528

IUPAC2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C14H12FN5O2/c1-2-9-17-10(12(16)21)11-13(18-9)20(14(22)19-11)8-6-4-3-5-7(8)15/h3-6H,2H2,1H3,(H2,16,21)(H,19,22)
InChIKeyIRFWXQYBAOOVEL-UHFFFAOYSA-N
MW301.28 g/mol
LogP0.91
Rot. Bonds3

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

2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599528) has the molecular formula C14H12FN5O2 and a molecular weight of 301.28 g/mol. Its IUPAC name is 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7599528
Molecular FormulaC14H12FN5O2
Molecular Weight301.28 g/mol
Exact Mass301.10
IUPAC Name2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1
InChIInChI=1S/C14H12FN5O2/c1-2-9-17-10(12(16)21)11-13(18-9)20(14(22)19-11)8-6-4-3-5-7(8)15/h3-6H,2H2,1H3,(H2,16,21)(H,19,22)
InChIKeyIRFWXQYBAOOVEL-UHFFFAOYSA-N
XLogP0.91
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2,5-dimethyl-N-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxamide
CID 71580330
1-ethyl-3-methyl-5H-imidazo[1,5-a]quinoxalin-4-one
CID 15076567
2-isobutyl-9-(3-methylphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 3243471
2-cyclohexyl-9-(4-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310029
9-(4-fluorophenyl)-2-(2-methylpropyl)-8-oxo-7H-purine-6-carboxamide
CID 5310314
1-(4-fluorophenyl)-N-(6-fluoro-2-pyridinyl)-2,5-dimethylimidazole-4-carboxamide
CID 71580443
N-(5-fluoro-6-methyl-2-pyridinyl)-1-(4-fluorophenyl)-2,5-dimethylimidazole-4-carboxamide
CID 71717116
1-(4-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2,5-dimethylimidazole-4-carboxamide
CID 71717117
N-(6-cyano-2-pyridinyl)-1-(4-fluorophenyl)-2,5-dimethylimidazole-4-carboxamide
CID 71717735
N-(2-chloropyrimidin-4-yl)-1-(4-fluorophenyl)-2,5-dimethylimidazole-4-carboxamide
CID 71719558
1-(4-fluorophenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-2-yl]imidazole-4-carboxamide
CID 71720798
7-N-(3,4-difluorophenyl)-3-(trifluoromethyl)-1-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxamide
CID 166629469

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 7599528) is 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1.
What is the InChIKey of 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is IRFWXQYBAOOVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O2/c1-2-9-17-10(12(16)21)11-13(18-9)20(14(22)19-11)8-6-4-3-5-7(8)15/h3-6H,2H2,1H3,(H2,16,21)(H,19,22).
What are the key properties of 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 301.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).