2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one

C11H7BrFN5O — CID 136790568

IUPAC2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cccc(Br)c3F)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H7BrFN5O/c12-5-3-1-2-4(6(5)13)8-15-7-9(16-8)17-11(14)18-10(7)19/h1-3H,(H4,14,15,16,17,18,19)
InChIKeyNGCSZGVWGQLLJI-UHFFFAOYSA-N
MW324.11 g/mol
LogP1.80
Rot. Bonds1

About 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one

2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one (PubChem CID 136790568) has the molecular formula C11H7BrFN5O and a molecular weight of 324.11 g/mol. Its IUPAC name is 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one
PubChem CID136790568
Molecular FormulaC11H7BrFN5O
Molecular Weight324.11 g/mol
Exact Mass322.98
IUPAC Name2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cccc(Br)c3F)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H7BrFN5O/c12-5-3-1-2-4(6(5)13)8-15-7-9(16-8)17-11(14)18-10(7)19/h1-3H,(H4,14,15,16,17,18,19)
InChIKeyNGCSZGVWGQLLJI-UHFFFAOYSA-N
XLogP1.80
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one (CID 136790568) is 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one is Nc1nc2nc(-c3cccc(Br)c3F)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one?
The InChIKey is NGCSZGVWGQLLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN5O/c12-5-3-1-2-4(6(5)13)8-15-7-9(16-8)17-11(14)18-10(7)19/h1-3H,(H4,14,15,16,17,18,19).
What are the key properties of 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one?
2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one has a molecular weight of 324.11 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136790568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).