9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C26H28N4O2 — CID 129139787

IUPAC9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OC3CCC3)c1)c(=O)n2C
InChIInChI=1S/C26H28N4O2/c1-17(2)21-12-4-5-13-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-8-6-11-20(14-18)32-19-9-7-10-19/h4-6,8,11-15,17,19H,7,9-10,16H2,1-3H3
InChIKeyFUADOLWBQXXXEY-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.90
Rot. Bonds6

About 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139787) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139787
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OC3CCC3)c1)c(=O)n2C
InChIInChI=1S/C26H28N4O2/c1-17(2)21-12-4-5-13-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-8-6-11-20(14-18)32-19-9-7-10-19/h4-6,8,11-15,17,19H,7,9-10,16H2,1-3H3
InChIKeyFUADOLWBQXXXEY-UHFFFAOYSA-N
XLogP4.90
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139787) is 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OC3CCC3)c1)c(=O)n2C.
What is the InChIKey of 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is FUADOLWBQXXXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17(2)21-12-4-5-13-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-8-6-11-20(14-18)32-19-9-7-10-19/h4-6,8,11-15,17,19H,7,9-10,16H2,1-3H3.
What are the key properties of 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 428.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).