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

C15H12BrClFN5O2 — CID 165147117

IUPAC2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one
SMILESCCC(=O)n1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C15H12BrClFN5O2/c1-2-10(24)23-11-12(17)20-14(19)21-13(11)22(15(23)25)6-7-3-4-8(16)5-9(7)18/h3-5H,2,6H2,1H3,(H2,19,20,21)
InChIKeyJOMFOVQGHBLCKY-UHFFFAOYSA-N
MW428.65 g/mol
LogP2.83
Rot. Bonds3

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

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one (PubChem CID 165147117) has the molecular formula C15H12BrClFN5O2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one
PubChem CID165147117
Molecular FormulaC15H12BrClFN5O2
Molecular Weight428.65 g/mol
Exact Mass426.98
IUPAC Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one
SMILESCCC(=O)n1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C15H12BrClFN5O2/c1-2-10(24)23-11-12(17)20-14(19)21-13(11)22(15(23)25)6-7-3-4-8(16)5-9(7)18/h3-5H,2,6H2,1H3,(H2,19,20,21)
InChIKeyJOMFOVQGHBLCKY-UHFFFAOYSA-N
XLogP2.83
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one?
The IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one (CID 165147117) is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one.
What is the SMILES notation for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one?
The canonical SMILES for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one is CCC(=O)n1c(=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-propanoylpurin-8-one?
The InChIKey is JOMFOVQGHBLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN5O2/c1-2-10(24)23-11-12(17)20-14(19)21-13(11)22(15(23)25)6-7-3-4-8(16)5-9(7)18/h3-5H,2,6H2,1H3,(H2,19,20,21).
What are the key properties of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one?
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one has a molecular weight of 428.65 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one is sourced from PubChem (CID 165147117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).