3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide

C25H21N7O2 — CID 59627747

IUPAC3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4cncnc43)c2)cc1
InChIInChI=1S/C25H21N7O2/c1-15-3-5-17(6-4-15)18-9-19(24(33)30-16(2)21-12-26-7-8-28-21)11-20(10-18)32-23-22(31-25(32)34)13-27-14-29-23/h3-14,16H,1-2H3,(H,30,33)(H,31,34)
InChIKeyJQGKBQXMZLCHLR-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.37
Rot. Bonds5

About 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide

3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 59627747) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID59627747
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4cncnc43)c2)cc1
InChIInChI=1S/C25H21N7O2/c1-15-3-5-17(6-4-15)18-9-19(24(33)30-16(2)21-12-26-7-8-28-21)11-20(10-18)32-23-22(31-25(32)34)13-27-14-29-23/h3-14,16H,1-2H3,(H,30,33)(H,31,34)
InChIKeyJQGKBQXMZLCHLR-UHFFFAOYSA-N
XLogP3.37
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide (CID 59627747) is 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4cncnc43)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is JQGKBQXMZLCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-15-3-5-17(6-4-15)18-9-19(24(33)30-16(2)21-12-26-7-8-28-21)11-20(10-18)32-23-22(31-25(32)34)13-27-14-29-23/h3-14,16H,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(8-oxo-7H-purin-9-yl)-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 59627747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).