6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine

C16H13N5S — CID 941178

IUPAC6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(SCc2cccc3ccccc23)c2[nH]cnc2n1
InChIInChI=1S/C16H13N5S/c17-16-20-14-13(18-9-19-14)15(21-16)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H3,17,18,19,20,21)
InChIKeyWPEBMRNXFWCMHU-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.38
Rot. Bonds3

About 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine

6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine (PubChem CID 941178) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine
PubChem CID941178
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(SCc2cccc3ccccc23)c2[nH]cnc2n1
InChIInChI=1S/C16H13N5S/c17-16-20-14-13(18-9-19-14)15(21-16)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H3,17,18,19,20,21)
InChIKeyWPEBMRNXFWCMHU-UHFFFAOYSA-N
XLogP3.38
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine?
The IUPAC name of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine (CID 941178) is 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine.
What is the SMILES notation for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine?
The canonical SMILES for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine is Nc1nc(SCc2cccc3ccccc23)c2[nH]cnc2n1.
What is the InChIKey of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine?
The InChIKey is WPEBMRNXFWCMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c17-16-20-14-13(18-9-19-14)15(21-16)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H3,17,18,19,20,21).
What are the key properties of 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine?
6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine has a molecular weight of 307.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(naphthalen-1-ylmethylsulfanyl)-7H-purin-2-amine is sourced from PubChem (CID 941178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).