2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile

C17H17N7O2 — CID 71017785

IUPAC2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile
SMILESCn1c(=O)[nH]c2c(N3CCNCC3)nc(Oc3ccccc3C#N)nc21
InChIInChI=1S/C17H17N7O2/c1-23-14-13(20-17(23)25)15(24-8-6-19-7-9-24)22-16(21-14)26-12-5-3-2-4-11(12)10-18/h2-5,19H,6-9H2,1H3,(H,20,25)
InChIKeyABJYMGTXCHLAFL-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.73
Rot. Bonds3

About 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile

2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile (PubChem CID 71017785) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile
PubChem CID71017785
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile
SMILESCn1c(=O)[nH]c2c(N3CCNCC3)nc(Oc3ccccc3C#N)nc21
InChIInChI=1S/C17H17N7O2/c1-23-14-13(20-17(23)25)15(24-8-6-19-7-9-24)22-16(21-14)26-12-5-3-2-4-11(12)10-18/h2-5,19H,6-9H2,1H3,(H,20,25)
InChIKeyABJYMGTXCHLAFL-UHFFFAOYSA-N
XLogP0.73
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile?
The IUPAC name of 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile (CID 71017785) is 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile.
What is the SMILES notation for 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile?
The canonical SMILES for 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile is Cn1c(=O)[nH]c2c(N3CCNCC3)nc(Oc3ccccc3C#N)nc21.
What is the InChIKey of 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile?
The InChIKey is ABJYMGTXCHLAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-23-14-13(20-17(23)25)15(24-8-6-19-7-9-24)22-16(21-14)26-12-5-3-2-4-11(12)10-18/h2-5,19H,6-9H2,1H3,(H,20,25).
What are the key properties of 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile?
2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile has a molecular weight of 351.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-8-oxo-6-piperazin-1-yl-7H-purin-2-yl)oxy]benzonitrile is sourced from PubChem (CID 71017785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).