8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine

C12H9BrFN5 — CID 137076992

IUPAC8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(Br)[nH]c12
InChIInChI=1S/C12H9BrFN5/c13-12-17-9-10(15)16-6-19(11(9)18-12)5-7-1-3-8(14)4-2-7/h1-4,6,15H,5H2,(H,17,18)/b15-10-
InChIKeyNHECCVQESDNDIN-GDNBJRDFSA-N
MW322.14 g/mol
LogP2.19
Rot. Bonds2

About 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine

8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine (PubChem CID 137076992) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
PubChem CID137076992
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(Br)[nH]c12
InChIInChI=1S/C12H9BrFN5/c13-12-17-9-10(15)16-6-19(11(9)18-12)5-7-1-3-8(14)4-2-7/h1-4,6,15H,5H2,(H,17,18)/b15-10-
InChIKeyNHECCVQESDNDIN-GDNBJRDFSA-N
XLogP2.19
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine (CID 137076992) is 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(Br)[nH]c12.
What is the InChIKey of 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine?
The InChIKey is NHECCVQESDNDIN-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H9BrFN5/c13-12-17-9-10(15)16-6-19(11(9)18-12)5-7-1-3-8(14)4-2-7/h1-4,6,15H,5H2,(H,17,18)/b15-10-.
What are the key properties of 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine?
8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine has a molecular weight of 322.14 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 137076992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).