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

C17H24N6 — CID 24776928

IUPAC9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIInChI=1S/C17H24N6/c1-2-3-4-7-10-19-16-15-17(22-14(11-18)21-16)23(12-20-15)13-8-5-6-9-13/h12-13H,2-10H2,1H3,(H,19,21,22)
InChIKeyBVRSLBXWPHKSJG-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.81
Rot. Bonds7

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

9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile (PubChem CID 24776928) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile
PubChem CID24776928
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2C1CCCC1
InChIInChI=1S/C17H24N6/c1-2-3-4-7-10-19-16-15-17(22-14(11-18)21-16)23(12-20-15)13-8-5-6-9-13/h12-13H,2-10H2,1H3,(H,19,21,22)
InChIKeyBVRSLBXWPHKSJG-UHFFFAOYSA-N
XLogP3.81
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.81
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-cyclopentyl-6-(hexylamino)purine-2-carbonitrile?
The IUPAC name of 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile (CID 24776928) is 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile?
The canonical SMILES for 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile is CCCCCCNc1nc(C#N)nc2c1ncn2C1CCCC1.
What is the InChIKey of 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile?
The InChIKey is BVRSLBXWPHKSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-2-3-4-7-10-19-16-15-17(22-14(11-18)21-16)23(12-20-15)13-8-5-6-9-13/h12-13H,2-10H2,1H3,(H,19,21,22).
What are the key properties of 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile?
9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile has a molecular weight of 312.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-6-(hexylamino)purine-2-carbonitrile is sourced from PubChem (CID 24776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).