3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

C25H23FN4O5 — CID 46061463

IUPAC3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4O5/c1-34-19-5-2-4-16(12-19)21(31)14-28-15-27-23-22(28)24(32)29(13-20-6-3-11-35-20)25(33)30(23)18-9-7-17(26)8-10-18/h2,4-5,7-10,12,15,20H,3,6,11,13-14H2,1H3
InChIKeyGYNZBZXWXSNWFO-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.56
Rot. Bonds7

About 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46061463) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46061463
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCOc1cccc(C(=O)Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN4O5/c1-34-19-5-2-4-16(12-19)21(31)14-28-15-27-23-22(28)24(32)29(13-20-6-3-11-35-20)25(33)30(23)18-9-7-17(26)8-10-18/h2,4-5,7-10,12,15,20H,3,6,11,13-14H2,1H3
InChIKeyGYNZBZXWXSNWFO-UHFFFAOYSA-N
XLogP2.56
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990503
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
6,7-dimethoxy-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
CID 22429920
1-ethyl-3-(2-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 46061385
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
7-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990444
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)purine-2,6-dione
CID 46061468
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990834
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46061463) is 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is COc1cccc(C(=O)Cn2cnc3c2c(=O)n(CC2CCCO2)c(=O)n3-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is GYNZBZXWXSNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-34-19-5-2-4-16(12-19)21(31)14-28-15-27-23-22(28)24(32)29(13-20-6-3-11-35-20)25(33)30(23)18-9-7-17(26)8-10-18/h2,4-5,7-10,12,15,20H,3,6,11,13-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 478.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46061463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).