9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

C19H20N6O — CID 24778054

IUPAC9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCOc1ccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C19H20N6O/c1-26-15-8-6-13(7-9-15)11-21-18-17-19(24-16(10-20)23-18)25(12-22-17)14-4-2-3-5-14/h6-9,12,14H,2-5,11H2,1H3,(H,21,23,24)
InChIKeyOQBOMLCSQVWCDY-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.43
Rot. Bonds5

About 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (PubChem CID 24778054) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
PubChem CID24778054
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCOc1ccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C19H20N6O/c1-26-15-8-6-13(7-9-15)11-21-18-17-19(24-16(10-20)23-18)25(12-22-17)14-4-2-3-5-14/h6-9,12,14H,2-5,11H2,1H3,(H,21,23,24)
InChIKeyOQBOMLCSQVWCDY-UHFFFAOYSA-N
XLogP3.43
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (CID 24778054) is 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is COc1ccc(CNc2nc(C#N)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The InChIKey is OQBOMLCSQVWCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-26-15-8-6-13(7-9-15)11-21-18-17-19(24-16(10-20)23-18)25(12-22-17)14-4-2-3-5-14/h6-9,12,14H,2-5,11H2,1H3,(H,21,23,24).
What are the key properties of 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24778054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).