7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione

C22H21FN4O2 — CID 46047394

IUPAC7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21FN4O2/c1-15(2)12-26-21(28)19-20(27(22(26)29)18-9-4-3-5-10-18)24-14-25(19)13-16-7-6-8-17(23)11-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYSDVKZCLVAOCFU-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.19
Rot. Bonds5

About 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione

7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione (PubChem CID 46047394) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
PubChem CID46047394
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21FN4O2/c1-15(2)12-26-21(28)19-20(27(22(26)29)18-9-4-3-5-10-18)24-14-25(19)13-16-7-6-8-17(23)11-16/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYSDVKZCLVAOCFU-UHFFFAOYSA-N
XLogP3.19
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione (CID 46047394) is 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione is CC(C)Cn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The InChIKey is YSDVKZCLVAOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15(2)12-26-21(28)19-20(27(22(26)29)18-9-4-3-5-10-18)24-14-25(19)13-16-7-6-8-17(23)11-16/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione has a molecular weight of 392.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione is sourced from PubChem (CID 46047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).