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

C24H16F4N4O3 — CID 46163620

IUPAC3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C24H16F4N4O3/c25-17-7-9-18(10-8-17)32-21-20(22(33)31(23(32)34)13-19-2-1-11-35-19)30(14-29-21)12-15-3-5-16(6-4-15)24(26,27)28/h1-11,14H,12-13H2
InChIKeyZGRPPHFJENNKAT-UHFFFAOYSA-N
MW484.41 g/mol
LogP4.20
Rot. Bonds5

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

3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 46163620) has the molecular formula C24H16F4N4O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID46163620
Molecular FormulaC24H16F4N4O3
Molecular Weight484.41 g/mol
Exact Mass484.12
IUPAC Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C24H16F4N4O3/c25-17-7-9-18(10-8-17)32-21-20(22(33)31(23(32)34)13-19-2-1-11-35-19)30(14-29-21)12-15-3-5-16(6-4-15)24(26,27)28/h1-11,14H,12-13H2
InChIKeyZGRPPHFJENNKAT-UHFFFAOYSA-N
XLogP4.20
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
CID 46061787
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176
7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 46163620) is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is ZGRPPHFJENNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O3/c25-17-7-9-18(10-8-17)32-21-20(22(33)31(23(32)34)13-19-2-1-11-35-19)30(14-29-21)12-15-3-5-16(6-4-15)24(26,27)28/h1-11,14H,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 484.41 g/mol, XLogP of 4.20, 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-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 46163620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).