1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

C26H21FN4O2 — CID 92990690

IUPAC1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESC[C@@H](c1ccccc1)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2/c1-18(20-10-6-3-7-11-20)30-17-28-24-23(30)25(32)29(16-19-8-4-2-5-9-19)26(33)31(24)22-14-12-21(27)13-15-22/h2-15,17-18H,16H2,1H3/t18-/m0/s1
InChIKeyCKYLSSGPUIMWGX-SFHVURJKSA-N
MW440.48 g/mol
LogP4.15
Rot. Bonds5

About 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione

1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (PubChem CID 92990690) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
PubChem CID92990690
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
SMILESC[C@@H](c1ccccc1)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2/c1-18(20-10-6-3-7-11-20)30-17-28-24-23(30)25(32)29(16-19-8-4-2-5-9-19)26(33)31(24)22-14-12-21(27)13-15-22/h2-15,17-18H,16H2,1H3/t18-/m0/s1
InChIKeyCKYLSSGPUIMWGX-SFHVURJKSA-N
XLogP4.15
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione with MolForge

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Related Compounds

3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
CID 92990695
1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 92990592
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
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
1-cyclohexyl-3-phenyl-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 92990625
1-cyclohexyl-3-phenyl-7-(1-phenylethyl)purine-2,6-dione
CID 46163710

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione (CID 92990690) is 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is C[C@@H](c1ccccc1)n1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
The InChIKey is CKYLSSGPUIMWGX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-18(20-10-6-3-7-11-20)30-17-28-24-23(30)25(32)29(16-19-8-4-2-5-9-19)26(33)31(24)22-14-12-21(27)13-15-22/h2-15,17-18H,16H2,1H3/t18-/m0/s1.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione?
1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione has a molecular weight of 440.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione is sourced from PubChem (CID 92990690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).