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

C26H28N4O2 — CID 129140008

IUPAC9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C
InChIInChI=1S/C26H28N4O2/c1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyUJORFMCCUDZAJK-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.76
Rot. Bonds7

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

9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140008) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140008
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C
InChIInChI=1S/C26H28N4O2/c1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyUJORFMCCUDZAJK-UHFFFAOYSA-N
XLogP4.76
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140008) is 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C.
What is the InChIKey of 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is UJORFMCCUDZAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,17-18H,11-12,15-16H2,1-3H3.
What are the key properties of 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 428.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).