N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine

C14H23N5S — CID 106808341

IUPACN-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine
SMILESCCCNC(CC)CCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H23N5S/c1-3-7-15-11(4-2)6-5-8-20-14-12-13(17-9-16-12)18-10-19-14/h9-11,15H,3-8H2,1-2H3,(H,16,17,18,19)
InChIKeyGPIZECIJJGFWOO-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.00
Rot. Bonds9

About N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine

N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine (PubChem CID 106808341) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine.

Molecular Properties

Compound NameN-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine
PubChem CID106808341
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC NameN-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine
SMILESCCCNC(CC)CCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C14H23N5S/c1-3-7-15-11(4-2)6-5-8-20-14-12-13(17-9-16-12)18-10-19-14/h9-11,15H,3-8H2,1-2H3,(H,16,17,18,19)
InChIKeyGPIZECIJJGFWOO-UHFFFAOYSA-N
XLogP3.00
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine?
The IUPAC name of N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine (CID 106808341) is N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine.
What is the SMILES notation for N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine?
The canonical SMILES for N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine is CCCNC(CC)CCCSc1ncnc2nc[nH]c12.
What is the InChIKey of N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine?
The InChIKey is GPIZECIJJGFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-3-7-15-11(4-2)6-5-8-20-14-12-13(17-9-16-12)18-10-19-14/h9-11,15H,3-8H2,1-2H3,(H,16,17,18,19).
What are the key properties of N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine?
N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine has a molecular weight of 293.44 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-6-(7H-purin-6-ylsulfanyl)hexan-3-amine is sourced from PubChem (CID 106808341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).