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

C26H31N5O2 — CID 129139797

IUPAC9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCN(C)C)c1)c(=O)n2C
InChIInChI=1S/C26H31N5O2/c1-18(2)21-11-6-7-12-22(21)24-27-16-23-25(28-24)31(26(32)30(23)5)17-19-9-8-10-20(15-19)33-14-13-29(3)4/h6-12,15-16,18H,13-14,17H2,1-5H3
InChIKeyYWSFBXARESLBME-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.91
Rot. Bonds8

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

9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139797) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139797
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCN(C)C)c1)c(=O)n2C
InChIInChI=1S/C26H31N5O2/c1-18(2)21-11-6-7-12-22(21)24-27-16-23-25(28-24)31(26(32)30(23)5)17-19-9-8-10-20(15-19)33-14-13-29(3)4/h6-12,15-16,18H,13-14,17H2,1-5H3
InChIKeyYWSFBXARESLBME-UHFFFAOYSA-N
XLogP3.91
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139797) is 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCCN(C)C)c1)c(=O)n2C.
What is the InChIKey of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is YWSFBXARESLBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(2)21-11-6-7-12-22(21)24-27-16-23-25(28-24)31(26(32)30(23)5)17-19-9-8-10-20(15-19)33-14-13-29(3)4/h6-12,15-16,18H,13-14,17H2,1-5H3.
What are the key properties of 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 445.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).