9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine

C12H12BrN5OS — CID 106036150

IUPAC9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine
SMILESCOc1ncnc2c1nc(N)n2CCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN5OS/c1-19-11-9-10(15-6-16-11)18(12(14)17-9)5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H2,14,17)
InChIKeyFZDZXAXKDFHJGG-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.48
Rot. Bonds4

About 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine

9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine (PubChem CID 106036150) has the molecular formula C12H12BrN5OS and a molecular weight of 354.23 g/mol. Its IUPAC name is 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine.

Molecular Properties

Compound Name9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine
PubChem CID106036150
Molecular FormulaC12H12BrN5OS
Molecular Weight354.23 g/mol
Exact Mass352.99
IUPAC Name9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine
SMILESCOc1ncnc2c1nc(N)n2CCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN5OS/c1-19-11-9-10(15-6-16-11)18(12(14)17-9)5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H2,14,17)
InChIKeyFZDZXAXKDFHJGG-UHFFFAOYSA-N
XLogP2.48
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine with MolForge

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Related Compounds

6-methoxy-9-octylpurin-8-amine
CID 115569133
6-methoxy-9-(2-thiomorpholin-4-ylethyl)purin-8-amine
CID 106326325
3-[2-(5-chlorothiophen-2-yl)ethyl]-7-methylimidazo[4,5-b]pyridin-2-amine
CID 106036057
9-(2,6-dibromophenyl)-6-methoxypurin-8-amine
CID 107601316
1-[2-(5-bromothiophen-2-yl)ethyl]imidazo[4,5-c]pyridin-2-amine
CID 106036159
7-[2-(5-bromothiophen-2-yl)ethyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 106038847
5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
CID 106407091
1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine
CID 83003457
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxybenzimidazol-2-amine
CID 106035989
9-[2-(dimethylamino)phenyl]-6-methoxypurin-8-amine
CID 106760245
N-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypyridin-2-amine
CID 114140674

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine?
The IUPAC name of 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine (CID 106036150) is 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine.
What is the SMILES notation for 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine?
The canonical SMILES for 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine is COc1ncnc2c1nc(N)n2CCc1ccc(Br)s1.
What is the InChIKey of 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine?
The InChIKey is FZDZXAXKDFHJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5OS/c1-19-11-9-10(15-6-16-11)18(12(14)17-9)5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H2,14,17).
What are the key properties of 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine?
9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine has a molecular weight of 354.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypurin-8-amine is sourced from PubChem (CID 106036150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).