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

C16H16BrClFN5O — CID 165147116

IUPAC2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C16H16BrClFN5O/c1-2-3-6-23-12-13(18)21-15(20)22-14(12)24(16(23)25)8-9-4-5-10(17)7-11(9)19/h4-5,7H,2-3,6,8H2,1H3,(H2,20,21,22)
InChIKeyDSLHPCZTIFOEEY-UHFFFAOYSA-N
MW428.69 g/mol
LogP3.58
Rot. Bonds5

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

2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one (PubChem CID 165147116) has the molecular formula C16H16BrClFN5O and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one
PubChem CID165147116
Molecular FormulaC16H16BrClFN5O
Molecular Weight428.69 g/mol
Exact Mass427.02
IUPAC Name2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21
InChIInChI=1S/C16H16BrClFN5O/c1-2-3-6-23-12-13(18)21-15(20)22-14(12)24(16(23)25)8-9-4-5-10(17)7-11(9)19/h4-5,7H,2-3,6,8H2,1H3,(H2,20,21,22)
InChIKeyDSLHPCZTIFOEEY-UHFFFAOYSA-N
XLogP3.58
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 53.58
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]-7-butyl-6-chloropurin-8-one?
The IUPAC name of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one (CID 165147116) is 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one.
What is the SMILES notation for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one?
The canonical SMILES for 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one is CCCCn1c(=O)n(Cc2ccc(Br)cc2F)c2nc(N)nc(Cl)c21.
What is the InChIKey of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one?
The InChIKey is DSLHPCZTIFOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN5O/c1-2-3-6-23-12-13(18)21-15(20)22-14(12)24(16(23)25)8-9-4-5-10(17)7-11(9)19/h4-5,7H,2-3,6,8H2,1H3,(H2,20,21,22).
What are the key properties of 2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one?
2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one has a molecular weight of 428.69 g/mol, XLogP of 3.58, 5 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]-7-butyl-6-chloropurin-8-one is sourced from PubChem (CID 165147116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).