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

C24H20F4N4O3 — CID 46061811

IUPAC3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1CC1CCCO1
InChIInChI=1S/C24H20F4N4O3/c25-17-6-8-18(9-7-17)32-21-20(22(33)31(23(32)34)13-19-5-2-10-35-19)30(14-29-21)12-15-3-1-4-16(11-15)24(26,27)28/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2
InChIKeyDCLKPESVTTYKJD-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.73
Rot. Bonds5

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

3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 46061811) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID46061811
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1CC1CCCO1
InChIInChI=1S/C24H20F4N4O3/c25-17-6-8-18(9-7-17)32-21-20(22(33)31(23(32)34)13-19-5-2-10-35-19)30(14-29-21)12-15-3-1-4-16(11-15)24(26,27)28/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2
InChIKeyDCLKPESVTTYKJD-UHFFFAOYSA-N
XLogP3.73
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 46061811) is 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1CC1CCCO1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is DCLKPESVTTYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c25-17-6-8-18(9-7-17)32-21-20(22(33)31(23(32)34)13-19-5-2-10-35-19)30(14-29-21)12-15-3-1-4-16(11-15)24(26,27)28/h1,3-4,6-9,11,14,19H,2,5,10,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 488.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 46061811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).