9-butyl-6-(hexylamino)purine-2-carbonitrile

C16H24N6 — CID 24778050

IUPAC9-butyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2CCCC
InChIInChI=1S/C16H24N6/c1-3-5-7-8-9-18-15-14-16(21-13(11-17)20-15)22(12-19-14)10-6-4-2/h12H,3-10H2,1-2H3,(H,18,20,21)
InChIKeyRYFPWQCGYLXDJP-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.49
Rot. Bonds9

About 9-butyl-6-(hexylamino)purine-2-carbonitrile

9-butyl-6-(hexylamino)purine-2-carbonitrile (PubChem CID 24778050) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 9-butyl-6-(hexylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-(hexylamino)purine-2-carbonitrile
PubChem CID24778050
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name9-butyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2CCCC
InChIInChI=1S/C16H24N6/c1-3-5-7-8-9-18-15-14-16(21-13(11-17)20-15)22(12-19-14)10-6-4-2/h12H,3-10H2,1-2H3,(H,18,20,21)
InChIKeyRYFPWQCGYLXDJP-UHFFFAOYSA-N
XLogP3.49
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 9-butyl-6-(hexylamino)purine-2-carbonitrile?
The IUPAC name of 9-butyl-6-(hexylamino)purine-2-carbonitrile (CID 24778050) is 9-butyl-6-(hexylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-(hexylamino)purine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-(hexylamino)purine-2-carbonitrile is CCCCCCNc1nc(C#N)nc2c1ncn2CCCC.
What is the InChIKey of 9-butyl-6-(hexylamino)purine-2-carbonitrile?
The InChIKey is RYFPWQCGYLXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-3-5-7-8-9-18-15-14-16(21-13(11-17)20-15)22(12-19-14)10-6-4-2/h12H,3-10H2,1-2H3,(H,18,20,21).
What are the key properties of 9-butyl-6-(hexylamino)purine-2-carbonitrile?
9-butyl-6-(hexylamino)purine-2-carbonitrile has a molecular weight of 300.41 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-(hexylamino)purine-2-carbonitrile is sourced from PubChem (CID 24778050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).