7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C27H28N6O2 — CID 129139842

IUPAC7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3cncn3C)c1)c(=O)n2C
InChIInChI=1S/C27H28N6O2/c1-18(2)22-10-5-6-11-23(22)25-29-14-24-26(30-25)33(27(34)32(24)4)15-19-8-7-9-21(12-19)35-16-20-13-28-17-31(20)3/h5-14,17-18H,15-16H2,1-4H3
InChIKeyDWXSJIPGBJCYOY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.28
Rot. Bonds7

About 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139842) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139842
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3cncn3C)c1)c(=O)n2C
InChIInChI=1S/C27H28N6O2/c1-18(2)22-10-5-6-11-23(22)25-29-14-24-26(30-25)33(27(34)32(24)4)15-19-8-7-9-21(12-19)35-16-20-13-28-17-31(20)3/h5-14,17-18H,15-16H2,1-4H3
InChIKeyDWXSJIPGBJCYOY-UHFFFAOYSA-N
XLogP4.28
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139842) is 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCc3cncn3C)c1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is DWXSJIPGBJCYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-18(2)22-10-5-6-11-23(22)25-29-14-24-26(30-25)33(27(34)32(24)4)15-19-8-7-9-21(12-19)35-16-20-13-28-17-31(20)3/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 468.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[3-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).