methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate

C28H23FN4O5 — CID 46062054

IUPACmethyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(OC)cc2)c(=O)n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H23FN4O5/c1-37-23-13-5-19(6-14-23)16-32-26(34)24-25(33(28(32)36)22-11-9-21(29)10-12-22)30-17-31(24)15-18-3-7-20(8-4-18)27(35)38-2/h3-14,17H,15-16H2,1-2H3
InChIKeyPXUIAAYXFPYDSI-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.38
Rot. Bonds7

About methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate

methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate (PubChem CID 46062054) has the molecular formula C28H23FN4O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
PubChem CID46062054
Molecular FormulaC28H23FN4O5
Molecular Weight514.51 g/mol
Exact Mass514.17
IUPAC Namemethyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(OC)cc2)c(=O)n3-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H23FN4O5/c1-37-23-13-5-19(6-14-23)16-32-26(34)24-25(33(28(32)36)22-11-9-21(29)10-12-22)30-17-31(24)15-18-3-7-20(8-4-18)27(35)38-2/h3-14,17H,15-16H2,1-2H3
InChIKeyPXUIAAYXFPYDSI-UHFFFAOYSA-N
XLogP3.38
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate with MolForge

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Related Compounds

3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478
ethyl 2-[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]acetate
CID 46061481
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
methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
CID 42863063
methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46158868
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate (CID 46062054) is methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(OC)cc2)c(=O)n3-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate?
The InChIKey is PXUIAAYXFPYDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5/c1-37-23-13-5-19(6-14-23)16-32-26(34)24-25(33(28(32)36)22-11-9-21(29)10-12-22)30-17-31(24)15-18-3-7-20(8-4-18)27(35)38-2/h3-14,17H,15-16H2,1-2H3.
What are the key properties of methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate?
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate has a molecular weight of 514.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate is sourced from PubChem (CID 46062054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).