6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine

C19H12BrF3N4 — CID 177498781

IUPAC6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine
SMILESFC(F)(F)c1ccccc1Cn1cnc2c(-c3cccc(Br)c3)ncnc21
InChIInChI=1S/C19H12BrF3N4/c20-14-6-3-5-12(8-14)16-17-18(25-10-24-16)27(11-26-17)9-13-4-1-2-7-15(13)19(21,22)23/h1-8,10-11H,9H2
InChIKeyPQBPEYOHVYWYKG-UHFFFAOYSA-N
MW433.23 g/mol
LogP5.32
Rot. Bonds3

About 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine

6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine (PubChem CID 177498781) has the molecular formula C19H12BrF3N4 and a molecular weight of 433.23 g/mol. Its IUPAC name is 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine.

Molecular Properties

Compound Name6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine
PubChem CID177498781
Molecular FormulaC19H12BrF3N4
Molecular Weight433.23 g/mol
Exact Mass432.02
IUPAC Name6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine
SMILESFC(F)(F)c1ccccc1Cn1cnc2c(-c3cccc(Br)c3)ncnc21
InChIInChI=1S/C19H12BrF3N4/c20-14-6-3-5-12(8-14)16-17-18(25-10-24-16)27(11-26-17)9-13-4-1-2-7-15(13)19(21,22)23/h1-8,10-11H,9H2
InChIKeyPQBPEYOHVYWYKG-UHFFFAOYSA-N
XLogP5.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine?
The IUPAC name of 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine (CID 177498781) is 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine.
What is the SMILES notation for 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine?
The canonical SMILES for 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine is FC(F)(F)c1ccccc1Cn1cnc2c(-c3cccc(Br)c3)ncnc21.
What is the InChIKey of 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine?
The InChIKey is PQBPEYOHVYWYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4/c20-14-6-3-5-12(8-14)16-17-18(25-10-24-16)27(11-26-17)9-13-4-1-2-7-15(13)19(21,22)23/h1-8,10-11H,9H2.
What are the key properties of 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine?
6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine has a molecular weight of 433.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purine is sourced from PubChem (CID 177498781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).