2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one

C12H8BrClFN5O — CID 155920144

IUPAC2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyCCUHAWKQXDIYIR-UHFFFAOYSA-N
MW372.59 g/mol
LogP2.31
Rot. Bonds2

About 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one (PubChem CID 155920144) has the molecular formula C12H8BrClFN5O and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
PubChem CID155920144
Molecular FormulaC12H8BrClFN5O
Molecular Weight372.59 g/mol
Exact Mass370.96
IUPAC Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one
SMILESNc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyCCUHAWKQXDIYIR-UHFFFAOYSA-N
XLogP2.31
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one?
The IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one (CID 155920144) is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one is Nc1nc(Cl)c2[nH]c(=O)n(Cc3ccc(Br)cc3F)c2n1.
What is the InChIKey of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one?
The InChIKey is CCUHAWKQXDIYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one?
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one has a molecular weight of 372.59 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7H-purin-8-one is sourced from PubChem (CID 155920144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).