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

C27H23FN4O2 — CID 92990695

IUPAC3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
SMILESC[C@H](c1ccccc1)n1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C27H23FN4O2/c1-19(21-10-6-3-7-11-21)31-18-29-25-24(31)26(33)30(17-16-20-8-4-2-5-9-20)27(34)32(25)23-14-12-22(28)13-15-23/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1
InChIKeyPUEUIQORRZPOLO-LJQANCHMSA-N
MW454.51 g/mol
LogP4.34
Rot. Bonds6

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

3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione (PubChem CID 92990695) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
PubChem CID92990695
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
SMILESC[C@H](c1ccccc1)n1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C27H23FN4O2/c1-19(21-10-6-3-7-11-21)31-18-29-25-24(31)26(33)30(17-16-20-8-4-2-5-9-20)27(34)32(25)23-14-12-22(28)13-15-23/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1
InChIKeyPUEUIQORRZPOLO-LJQANCHMSA-N
XLogP4.34
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990690
1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 92990592
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061553
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
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
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione (CID 92990695) is 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione is C[C@H](c1ccccc1)n1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione?
The InChIKey is PUEUIQORRZPOLO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-19(21-10-6-3-7-11-21)31-18-29-25-24(31)26(33)30(17-16-20-8-4-2-5-9-20)27(34)32(25)23-14-12-22(28)13-15-23/h2-15,18-19H,16-17H2,1H3/t19-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione?
3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione has a molecular weight of 454.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 92990695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).