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

C27H23FN4O4 — CID 46061059

IUPAC3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(OC)cc3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C27H23FN4O4/c1-35-22-11-3-18(4-12-22)15-30-17-29-25-24(30)26(33)31(16-19-5-13-23(36-2)14-6-19)27(34)32(25)21-9-7-20(28)8-10-21/h3-14,17H,15-16H2,1-2H3
InChIKeyGFVOYPCEPAYCHL-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.60
Rot. Bonds7

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

3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46061059) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID46061059
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(OC)cc3)n(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C27H23FN4O4/c1-35-22-11-3-18(4-12-22)15-30-17-29-25-24(30)26(33)31(16-19-5-13-23(36-2)14-6-19)27(34)32(25)21-9-7-20(28)8-10-21/h3-14,17H,15-16H2,1-2H3
InChIKeyGFVOYPCEPAYCHL-UHFFFAOYSA-N
XLogP3.60
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 46061059) is 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(ncn3Cc3ccc(OC)cc3)n(-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is GFVOYPCEPAYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-35-22-11-3-18(4-12-22)15-30-17-29-25-24(30)26(33)31(16-19-5-13-23(36-2)14-6-19)27(34)32(25)21-9-7-20(28)8-10-21/h3-14,17H,15-16H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione?
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 486.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).