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

C23H15F3N4O3 — CID 46061787

IUPAC7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C23H15F3N4O3/c24-14-6-8-15(9-7-14)30-21-20(22(31)29(23(30)32)11-16-3-2-10-33-16)28(13-27-21)12-17-18(25)4-1-5-19(17)26/h1-10,13H,11-12H2
InChIKeyRRQSALOQXYTDEN-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.46
Rot. Bonds5

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

7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione (PubChem CID 46061787) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
PubChem CID46061787
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC Name7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIInChI=1S/C23H15F3N4O3/c24-14-6-8-15(9-7-14)30-21-20(22(31)29(23(30)32)11-16-3-2-10-33-16)28(13-27-21)12-17-18(25)4-1-5-19(17)26/h1-10,13H,11-12H2
InChIKeyRRQSALOQXYTDEN-UHFFFAOYSA-N
XLogP3.46
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46163620
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853210
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione (CID 46061787) is 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione is O=c1c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
The InChIKey is RRQSALOQXYTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-14-6-8-15(9-7-14)30-21-20(22(31)29(23(30)32)11-16-3-2-10-33-16)28(13-27-21)12-17-18(25)4-1-5-19(17)26/h1-10,13H,11-12H2.
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione?
7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione has a molecular weight of 452.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46061787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).