9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile

C18H20N6 — CID 24776931

IUPAC9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21
InChIInChI=1S/C18H20N6/c1-3-4-8-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-14-7-5-6-13(2)9-14/h5-7,9,12H,3-4,8,11H2,1-2H3,(H,20,22,23)
InChIKeyVPPYZABEIKRCIY-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.42
Rot. Bonds6

About 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile

9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile (PubChem CID 24776931) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
PubChem CID24776931
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21
InChIInChI=1S/C18H20N6/c1-3-4-8-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-14-7-5-6-13(2)9-14/h5-7,9,12H,3-4,8,11H2,1-2H3,(H,20,22,23)
InChIKeyVPPYZABEIKRCIY-UHFFFAOYSA-N
XLogP3.42
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile (CID 24776931) is 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile is CCCCn1cnc2c(NCc3cccc(C)c3)nc(C#N)nc21.
What is the InChIKey of 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The InChIKey is VPPYZABEIKRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-3-4-8-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-14-7-5-6-13(2)9-14/h5-7,9,12H,3-4,8,11H2,1-2H3,(H,20,22,23).
What are the key properties of 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24776931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).