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

C25H19FN4O2 — CID 46061280

IUPAC1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19FN4O2/c26-20-11-7-10-19(14-20)15-28-17-27-23-22(28)24(31)29(16-18-8-3-1-4-9-18)25(32)30(23)21-12-5-2-6-13-21/h1-14,17H,15-16H2
InChIKeyUWSARJYHEGQGLM-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.58
Rot. Bonds5

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

1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 46061280) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
PubChem CID46061280
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H19FN4O2/c26-20-11-7-10-19(14-20)15-28-17-27-23-22(28)24(31)29(16-18-8-3-1-4-9-18)25(32)30(23)21-12-5-2-6-13-21/h1-14,17H,15-16H2
InChIKeyUWSARJYHEGQGLM-UHFFFAOYSA-N
XLogP3.58
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46061319
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
7-benzyl-1-(cyclopropylmethyl)-3-(3-fluorophenyl)purine-2,6-dione
CID 46046950
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione (CID 46061280) is 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione is O=c1c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione?
The InChIKey is UWSARJYHEGQGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-20-11-7-10-19(14-20)15-28-17-27-23-22(28)24(31)29(16-18-8-3-1-4-9-18)25(32)30(23)21-12-5-2-6-13-21/h1-14,17H,15-16H2.
What are the key properties of 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione?
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 426.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 46061280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).