N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide

C25H18N6O2 — CID 69495007

IUPACN-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide
SMILESNc1ncnc2nc(-c3ccc(C(=O)c4cccc(NC(=O)c5ccccc5)c4)cc3)[nH]c12
InChIInChI=1S/C25H18N6O2/c26-22-20-24(28-14-27-22)31-23(30-20)16-11-9-15(10-12-16)21(32)18-7-4-8-19(13-18)29-25(33)17-5-2-1-3-6-17/h1-14H,(H,29,33)(H3,26,27,28,30,31)
InChIKeyGXJSKFVYWFEBTA-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.09
Rot. Bonds5

About N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide

N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide (PubChem CID 69495007) has the molecular formula C25H18N6O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide
PubChem CID69495007
Molecular FormulaC25H18N6O2
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC NameN-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide
SMILESNc1ncnc2nc(-c3ccc(C(=O)c4cccc(NC(=O)c5ccccc5)c4)cc3)[nH]c12
InChIInChI=1S/C25H18N6O2/c26-22-20-24(28-14-27-22)31-23(30-20)16-11-9-15(10-12-16)21(32)18-7-4-8-19(13-18)29-25(33)17-5-2-1-3-6-17/h1-14H,(H,29,33)(H3,26,27,28,30,31)
InChIKeyGXJSKFVYWFEBTA-UHFFFAOYSA-N
XLogP4.09
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
CID 858577
N-[4-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]-4-(propanoylamino)benzamide
CID 17372812
8-(3-iodophenyl)-7H-purin-6-amine
CID 114608191
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 858758
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
N-hydroxy-3-[(4-phenylbenzoyl)amino]benzamide
CID 142750431
N-[3-[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-4-fluorobenzamide
CID 86293530
4-[6-(cyclopropylamino)-7H-purin-8-yl]benzamide
CID 117094292
N-(3-acetamidophenyl)-2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide
CID 4664940
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
N-(3-benzoylphenyl)-3-methoxy-4-methylbenzamide
CID 52843930
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide?
The IUPAC name of N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide (CID 69495007) is N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide?
The canonical SMILES for N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide is Nc1ncnc2nc(-c3ccc(C(=O)c4cccc(NC(=O)c5ccccc5)c4)cc3)[nH]c12.
What is the InChIKey of N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide?
The InChIKey is GXJSKFVYWFEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2/c26-22-20-24(28-14-27-22)31-23(30-20)16-11-9-15(10-12-16)21(32)18-7-4-8-19(13-18)29-25(33)17-5-2-1-3-6-17/h1-14H,(H,29,33)(H3,26,27,28,30,31).
What are the key properties of N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide?
N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide has a molecular weight of 434.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-amino-7H-purin-8-yl)benzoyl]phenyl]benzamide is sourced from PubChem (CID 69495007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).