8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine

C23H24BrN5OS — CID 18440560

IUPAC8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccc(OC)cc1
InChIInChI=1S/C23H24BrN5OS/c1-3-25-20-19-21(29(22(24)26-19)17-11-13-18(30-2)14-12-17)28-23(27-20)31-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14H,3,7,10,15H2,1-2H3,(H,25,27,28)
InChIKeyFUGRUXHBALQVCY-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.74
Rot. Bonds9

About 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine

8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine (PubChem CID 18440560) has the molecular formula C23H24BrN5OS and a molecular weight of 498.45 g/mol. Its IUPAC name is 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine.

Molecular Properties

Compound Name8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine
PubChem CID18440560
Molecular FormulaC23H24BrN5OS
Molecular Weight498.45 g/mol
Exact Mass497.09
IUPAC Name8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccc(OC)cc1
InChIInChI=1S/C23H24BrN5OS/c1-3-25-20-19-21(29(22(24)26-19)17-11-13-18(30-2)14-12-17)28-23(27-20)31-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14H,3,7,10,15H2,1-2H3,(H,25,27,28)
InChIKeyFUGRUXHBALQVCY-UHFFFAOYSA-N
XLogP5.74
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine
CID 18440570
9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine
CID 69336132
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1076626
N-(4-butylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4638202
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine?
The IUPAC name of 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine (CID 18440560) is 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine.
What is the SMILES notation for 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine?
The canonical SMILES for 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine is CCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccc(OC)cc1.
What is the InChIKey of 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine?
The InChIKey is FUGRUXHBALQVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5OS/c1-3-25-20-19-21(29(22(24)26-19)17-11-13-18(30-2)14-12-17)28-23(27-20)31-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14H,3,7,10,15H2,1-2H3,(H,25,27,28).
What are the key properties of 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine?
8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine has a molecular weight of 498.45 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine is sourced from PubChem (CID 18440560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).