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

C23H19F3N4O3 — CID 46060680

IUPAC3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2F)n(-c2ccc(F)cc2F)c(=O)n1CC1CCCO1
InChIInChI=1S/C23H19F3N4O3/c24-15-7-8-19(18(26)10-15)30-21-20(22(31)29(23(30)32)12-16-5-3-9-33-16)28(13-27-21)11-14-4-1-2-6-17(14)25/h1-2,4,6-8,10,13,16H,3,5,9,11-12H2
InChIKeyCCWHWWFQQGWRES-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.99
Rot. Bonds5

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

3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46060680) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46060680
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2F)n(-c2ccc(F)cc2F)c(=O)n1CC1CCCO1
InChIInChI=1S/C23H19F3N4O3/c24-15-7-8-19(18(26)10-15)30-21-20(22(31)29(23(30)32)12-16-5-3-9-33-16)28(13-27-21)11-14-4-1-2-6-17(14)25/h1-2,4,6-8,10,13,16H,3,5,9,11-12H2
InChIKeyCCWHWWFQQGWRES-UHFFFAOYSA-N
XLogP2.99
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46062278
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990808
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46060680) is 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is O=c1c2c(ncn2Cc2ccccc2F)n(-c2ccc(F)cc2F)c(=O)n1CC1CCCO1.
What is the InChIKey of 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is CCWHWWFQQGWRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-15-7-8-19(18(26)10-15)30-21-20(22(31)29(23(30)32)12-16-5-3-9-33-16)28(13-27-21)11-14-4-1-2-6-17(14)25/h1-2,4,6-8,10,13,16H,3,5,9,11-12H2.
What are the key properties of 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 456.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46060680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).