1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine

C14H14BrN5S — CID 82954356

IUPAC1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14BrN5S/c1-8(16-2)10-4-3-9(15)5-11(10)21-14-12-13(18-6-17-12)19-7-20-14/h3-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyLFFTZDOANJCBII-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine

1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 82954356) has the molecular formula C14H14BrN5S and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID82954356
Molecular FormulaC14H14BrN5S
Molecular Weight364.27 g/mol
Exact Mass363.02
IUPAC Name1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14BrN5S/c1-8(16-2)10-4-3-9(15)5-11(10)21-14-12-13(18-6-17-12)19-7-20-14/h3-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyLFFTZDOANJCBII-UHFFFAOYSA-N
XLogP3.55
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
1-[4-bromo-2-(3-bromophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969698
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
6-(4-propan-2-yloxyphenyl)sulfanyl-7H-purine
CID 140979996
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine (CID 82954356) is 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is LFFTZDOANJCBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5S/c1-8(16-2)10-4-3-9(15)5-11(10)21-14-12-13(18-6-17-12)19-7-20-14/h3-8,16H,1-2H3,(H,17,18,19,20).
What are the key properties of 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 364.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82954356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).