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

C28H27N5O2 — CID 129140003

IUPAC7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3ccccn3)c1)c(=O)n2C
InChIInChI=1S/C28H27N5O2/c1-19(2)23-12-4-5-13-24(23)26-30-16-25-27(31-26)33(28(34)32(25)3)17-20-9-8-11-22(15-20)35-18-21-10-6-7-14-29-21/h4-16,19H,17-18H2,1-3H3
InChIKeyQZXAXCFKGIFZJS-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.94
Rot. Bonds7

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

7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one (PubChem CID 129140003) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one
PubChem CID129140003
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3ccccn3)c1)c(=O)n2C
InChIInChI=1S/C28H27N5O2/c1-19(2)23-12-4-5-13-24(23)26-30-16-25-27(31-26)33(28(34)32(25)3)17-20-9-8-11-22(15-20)35-18-21-10-6-7-14-29-21/h4-16,19H,17-18H2,1-3H3
InChIKeyQZXAXCFKGIFZJS-UHFFFAOYSA-N
XLogP4.94
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one?
The IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one (CID 129140003) is 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one.
What is the SMILES notation for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one?
The canonical SMILES for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3ccccn3)c1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one?
The InChIKey is QZXAXCFKGIFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19(2)23-12-4-5-13-24(23)26-30-16-25-27(31-26)33(28(34)32(25)3)17-20-9-8-11-22(15-20)35-18-21-10-6-7-14-29-21/h4-16,19H,17-18H2,1-3H3.
What are the key properties of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one?
7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one has a molecular weight of 465.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]purin-8-one is sourced from PubChem (CID 129140003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).