1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone

C15H15N5O2 — CID 670860

IUPAC1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C15H15N5O2/c1-10(21)11-2-4-12(5-3-11)22-7-6-20-9-19-13-14(16)17-8-18-15(13)20/h2-5,8-9H,6-7H2,1H3,(H2,16,17,18)
InChIKeyONZGILNKQYWMNI-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone

1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone (PubChem CID 670860) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone
PubChem CID670860
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C15H15N5O2/c1-10(21)11-2-4-12(5-3-11)22-7-6-20-9-19-13-14(16)17-8-18-15(13)20/h2-5,8-9H,6-7H2,1H3,(H2,16,17,18)
InChIKeyONZGILNKQYWMNI-UHFFFAOYSA-N
XLogP1.69
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone (CID 670860) is 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone is CC(=O)c1ccc(OCCn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone?
The InChIKey is ONZGILNKQYWMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-10(21)11-2-4-12(5-3-11)22-7-6-20-9-19-13-14(16)17-8-18-15(13)20/h2-5,8-9H,6-7H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone?
1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone has a molecular weight of 297.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-aminopurin-9-yl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 670860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).