9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile

C17H17ClN6 — CID 24777048

IUPAC9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIInChI=1S/C17H17ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23)
InChIKeyJEHKBLKZIKUZHP-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.76
Rot. Bonds6

About 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile

9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile (PubChem CID 24777048) has the molecular formula C17H17ClN6 and a molecular weight of 340.82 g/mol. Its IUPAC name is 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile
PubChem CID24777048
Molecular FormulaC17H17ClN6
Molecular Weight340.82 g/mol
Exact Mass340.12
IUPAC Name9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIInChI=1S/C17H17ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23)
InChIKeyJEHKBLKZIKUZHP-UHFFFAOYSA-N
XLogP3.76
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile (CID 24777048) is 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile is CCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21.
What is the InChIKey of 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile?
The InChIKey is JEHKBLKZIKUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23).
What are the key properties of 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile?
9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile has a molecular weight of 340.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-[(4-chlorophenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).