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

C24H23FN4O4 — CID 42862891

IUPAC3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN4O4/c1-15(2)12-28-23(31)21-22(29(24(28)32)18-6-4-5-17(25)11-18)26-14-27(21)13-20(30)16-7-9-19(33-3)10-8-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyFSPRHUZTGLVFSX-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.04
Rot. Bonds7

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

3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 42862891) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
PubChem CID42862891
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(C(=O)Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN4O4/c1-15(2)12-28-23(31)21-22(29(24(28)32)18-6-4-5-17(25)11-18)26-14-27(21)13-20(30)16-7-9-19(33-3)10-8-16/h4-11,14-15H,12-13H2,1-3H3
InChIKeyFSPRHUZTGLVFSX-UHFFFAOYSA-N
XLogP3.04
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopentyl-3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862902
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(3-methylbutyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 42862831
3-(3-chlorophenyl)-1-(2-methylpropyl)-7-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]purine-2,6-dione
CID 42863277
7-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862842
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
3-(3-chlorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylpurine-2,6-dione
CID 46061318
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 42853124

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione (CID 42862891) is 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione is COc1ccc(C(=O)Cn2cnc3c2c(=O)n(CC(C)C)c(=O)n3-c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is FSPRHUZTGLVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-15(2)12-28-23(31)21-22(29(24(28)32)18-6-4-5-17(25)11-18)26-14-27(21)13-20(30)16-7-9-19(33-3)10-8-16/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione?
3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione has a molecular weight of 450.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 42862891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).