6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine

C18H12BrFN4 — CID 154717722

IUPAC6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine
SMILESFc1ccc(Cn2cnc3c(-c4cccc(Br)c4)ncnc32)cc1
InChIInChI=1S/C18H12BrFN4/c19-14-3-1-2-13(8-14)16-17-18(22-10-21-16)24(11-23-17)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9H2
InChIKeyRGBCIHDUIJOXLL-UHFFFAOYSA-N
MW383.22 g/mol
LogP4.44
Rot. Bonds3

About 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine

6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine (PubChem CID 154717722) has the molecular formula C18H12BrFN4 and a molecular weight of 383.22 g/mol. Its IUPAC name is 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine.

Molecular Properties

Compound Name6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine
PubChem CID154717722
Molecular FormulaC18H12BrFN4
Molecular Weight383.22 g/mol
Exact Mass382.02
IUPAC Name6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine
SMILESFc1ccc(Cn2cnc3c(-c4cccc(Br)c4)ncnc32)cc1
InChIInChI=1S/C18H12BrFN4/c19-14-3-1-2-13(8-14)16-17-18(22-10-21-16)24(11-23-17)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9H2
InChIKeyRGBCIHDUIJOXLL-UHFFFAOYSA-N
XLogP4.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 54.44
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-[(4-fluorophenyl)methyl]purine?
The IUPAC name of 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine (CID 154717722) is 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine.
What is the SMILES notation for 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine?
The canonical SMILES for 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine is Fc1ccc(Cn2cnc3c(-c4cccc(Br)c4)ncnc32)cc1.
What is the InChIKey of 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine?
The InChIKey is RGBCIHDUIJOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4/c19-14-3-1-2-13(8-14)16-17-18(22-10-21-16)24(11-23-17)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9H2.
What are the key properties of 6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine?
6-(3-bromophenyl)-9-[(4-fluorophenyl)methyl]purine has a molecular weight of 383.22 g/mol, XLogP of 4.44, 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-[(4-fluorophenyl)methyl]purine is sourced from PubChem (CID 154717722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).