1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine

C14H14BrN5S — CID 82956521

IUPAC1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14BrN5S/c1-8(16-2)10-5-9(15)3-4-11(10)21-14-12-13(18-6-17-12)19-7-20-14/h3-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyQODCBPFHLATULN-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.55
Rot. Bonds4

About 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine

1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 82956521) has the molecular formula C14H14BrN5S and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID82956521
Molecular FormulaC14H14BrN5S
Molecular Weight364.27 g/mol
Exact Mass363.02
IUPAC Name1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H14BrN5S/c1-8(16-2)10-5-9(15)3-4-11(10)21-14-12-13(18-6-17-12)19-7-20-14/h3-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyQODCBPFHLATULN-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

Analyze 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine (CID 82956521) is 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is QODCBPFHLATULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5S/c1-8(16-2)10-5-9(15)3-4-11(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-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine?
1-[5-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-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82956521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).