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

C14H10BrClFN5O2 — CID 165147108

IUPAC7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one
SMILESCC(=O)n1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C14H10BrClFN5O2/c1-6(23)22-10-11(16)19-13(18)20-12(10)21(14(22)24)5-7-2-3-8(15)4-9(7)17/h2-4H,5H2,1H3,(H2,18,19,20)
InChIKeyCQWGSEFDQGLIHV-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.44
Rot. Bonds2

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

7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one (PubChem CID 165147108) has the molecular formula C14H10BrClFN5O2 and a molecular weight of 414.62 g/mol. Its IUPAC name is 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one.

Molecular Properties

Compound Name7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one
PubChem CID165147108
Molecular FormulaC14H10BrClFN5O2
Molecular Weight414.62 g/mol
Exact Mass412.97
IUPAC Name7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one
SMILESCC(=O)n1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C14H10BrClFN5O2/c1-6(23)22-10-11(16)19-13(18)20-12(10)21(14(22)24)5-7-2-3-8(15)4-9(7)17/h2-4H,5H2,1H3,(H2,18,19,20)
InChIKeyCQWGSEFDQGLIHV-UHFFFAOYSA-N
XLogP2.44
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one?
The IUPAC name of 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one (CID 165147108) is 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one.
What is the SMILES notation for 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one?
The canonical SMILES for 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one is CC(=O)n1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21.
What is the InChIKey of 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one?
The InChIKey is CQWGSEFDQGLIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN5O2/c1-6(23)22-10-11(16)19-13(18)20-12(10)21(14(22)24)5-7-2-3-8(15)4-9(7)17/h2-4H,5H2,1H3,(H2,18,19,20).
What are the key properties of 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one?
7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one has a molecular weight of 414.62 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one is sourced from PubChem (CID 165147108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).