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

C19H22N6 — CID 24776929

IUPAC9-benzyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C19H22N6/c1-2-3-4-8-11-21-18-17-19(24-16(12-20)23-18)25(14-22-17)13-15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11,13H2,1H3,(H,21,23,24)
InChIKeyNLJNMPOTDLUDMP-UHFFFAOYSA-N
MW334.43 g/mol
LogP3.74
Rot. Bonds8

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

9-benzyl-6-(hexylamino)purine-2-carbonitrile (PubChem CID 24776929) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 9-benzyl-6-(hexylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-(hexylamino)purine-2-carbonitrile
PubChem CID24776929
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name9-benzyl-6-(hexylamino)purine-2-carbonitrile
SMILESCCCCCCNc1nc(C#N)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C19H22N6/c1-2-3-4-8-11-21-18-17-19(24-16(12-20)23-18)25(14-22-17)13-15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11,13H2,1H3,(H,21,23,24)
InChIKeyNLJNMPOTDLUDMP-UHFFFAOYSA-N
XLogP3.74
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 53.74
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-benzyl-6-(hexylamino)purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-(hexylamino)purine-2-carbonitrile (CID 24776929) is 9-benzyl-6-(hexylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-(hexylamino)purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-(hexylamino)purine-2-carbonitrile is CCCCCCNc1nc(C#N)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-(hexylamino)purine-2-carbonitrile?
The InChIKey is NLJNMPOTDLUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-2-3-4-8-11-21-18-17-19(24-16(12-20)23-18)25(14-22-17)13-15-9-6-5-7-10-15/h5-7,9-10,14H,2-4,8,11,13H2,1H3,(H,21,23,24).
What are the key properties of 9-benzyl-6-(hexylamino)purine-2-carbonitrile?
9-benzyl-6-(hexylamino)purine-2-carbonitrile has a molecular weight of 334.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(hexylamino)purine-2-carbonitrile is sourced from PubChem (CID 24776929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).