7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide

C22H25FN6O3 — CID 110236919

IUPAC7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide
SMILESCCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2F)c2nc(C)nc(C(N)=O)c21
InChIInChI=1S/C22H25FN6O3/c1-3-14-8-6-7-11-27(14)17(30)12-28-19-18(20(24)31)25-13(2)26-21(19)29(22(28)32)16-10-5-4-9-15(16)23/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3,(H2,24,31)
InChIKeyWHXFQBDMVHIVHR-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.92
Rot. Bonds5

About 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide

7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide (PubChem CID 110236919) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide
PubChem CID110236919
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide
SMILESCCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2F)c2nc(C)nc(C(N)=O)c21
InChIInChI=1S/C22H25FN6O3/c1-3-14-8-6-7-11-27(14)17(30)12-28-19-18(20(24)31)25-13(2)26-21(19)29(22(28)32)16-10-5-4-9-15(16)23/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3,(H2,24,31)
InChIKeyWHXFQBDMVHIVHR-UHFFFAOYSA-N
XLogP1.92
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1-(2-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
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1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
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3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
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1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
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4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
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ethyl 1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]tetrazole-5-carboxylate
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2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
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3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
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(5R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 7242858
(2-ethylpiperidin-1-yl)-[5-[4-(2-fluorophenyl)piperazin-1-yl]pyrazin-2-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide?
The IUPAC name of 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide (CID 110236919) is 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide.
What is the SMILES notation for 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide?
The canonical SMILES for 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide is CCC1CCCCN1C(=O)Cn1c(=O)n(-c2ccccc2F)c2nc(C)nc(C(N)=O)c21.
What is the InChIKey of 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide?
The InChIKey is WHXFQBDMVHIVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-3-14-8-6-7-11-27(14)17(30)12-28-19-18(20(24)31)25-13(2)26-21(19)29(22(28)32)16-10-5-4-9-15(16)23/h4-5,9-10,14H,3,6-8,11-12H2,1-2H3,(H2,24,31).
What are the key properties of 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide?
7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-9-(2-fluorophenyl)-2-methyl-8-oxopurine-6-carboxamide is sourced from PubChem (CID 110236919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).