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

C14H12BrClFN5O — CID 165147112

IUPAC2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one
SMILESCCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C14H12BrClFN5O/c1-2-21-10-11(16)19-13(18)20-12(10)22(14(21)23)6-7-3-4-8(15)5-9(7)17/h3-5H,2,6H2,1H3,(H2,18,19,20)
InChIKeyYGFDFMKOHLNIRO-UHFFFAOYSA-N
MW400.64 g/mol
LogP2.80
Rot. Bonds3

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

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one (PubChem CID 165147112) has the molecular formula C14H12BrClFN5O and a molecular weight of 400.64 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one
PubChem CID165147112
Molecular FormulaC14H12BrClFN5O
Molecular Weight400.64 g/mol
Exact Mass398.99
IUPAC Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one
SMILESCCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C14H12BrClFN5O/c1-2-21-10-11(16)19-13(18)20-12(10)22(14(21)23)6-7-3-4-8(15)5-9(7)17/h3-5H,2,6H2,1H3,(H2,18,19,20)
InChIKeyYGFDFMKOHLNIRO-UHFFFAOYSA-N
XLogP2.80
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one?
The IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one (CID 165147112) is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one.
What is the SMILES notation for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one?
The canonical SMILES for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one is CCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21.
What is the InChIKey of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one?
The InChIKey is YGFDFMKOHLNIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN5O/c1-2-21-10-11(16)19-13(18)20-12(10)22(14(21)23)6-7-3-4-8(15)5-9(7)17/h3-5H,2,6H2,1H3,(H2,18,19,20).
What are the key properties of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one?
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one has a molecular weight of 400.64 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one is sourced from PubChem (CID 165147112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).