9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C26H28N4O3 — CID 164939444

IUPAC9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OC4CCOCC4)cc3)c2n1
InChIInChI=1S/C26H28N4O3/c1-17(2)21-5-3-4-6-22(21)24-27-15-23-25(29-24)30(26(31)28-23)16-18-7-9-19(10-8-18)33-20-11-13-32-14-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyWYVLLHFDSFPPMZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.52
Rot. Bonds6

About 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 164939444) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID164939444
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OC4CCOCC4)cc3)c2n1
InChIInChI=1S/C26H28N4O3/c1-17(2)21-5-3-4-6-22(21)24-27-15-23-25(29-24)30(26(31)28-23)16-18-7-9-19(10-8-18)33-20-11-13-32-14-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyWYVLLHFDSFPPMZ-UHFFFAOYSA-N
XLogP4.52
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 164939444) is 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OC4CCOCC4)cc3)c2n1.
What is the InChIKey of 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is WYVLLHFDSFPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(2)21-5-3-4-6-22(21)24-27-15-23-25(29-24)30(26(31)28-23)16-18-7-9-19(10-8-18)33-20-11-13-32-14-12-20/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,28,31).
What are the key properties of 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 444.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 164939444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).