4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide

C19H13N7O2 — CID 145011122

IUPAC4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide
SMILESN#Cc1cccc(-n2c(=O)n(-c3ccc(C(N)=O)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C19H13N7O2/c20-9-11-2-1-3-14(8-11)26-18-15(16(21)23-10-24-18)25(19(26)28)13-6-4-12(5-7-13)17(22)27/h1-8,10H,(H2,22,27)(H2,21,23,24)
InChIKeyILHQUFVQYZHFJJ-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.12
Rot. Bonds3

About 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide

4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide (PubChem CID 145011122) has the molecular formula C19H13N7O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide
PubChem CID145011122
Molecular FormulaC19H13N7O2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide
SMILESN#Cc1cccc(-n2c(=O)n(-c3ccc(C(N)=O)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C19H13N7O2/c20-9-11-2-1-3-14(8-11)26-18-15(16(21)23-10-24-18)25(19(26)28)13-6-4-12(5-7-13)17(22)27/h1-8,10H,(H2,22,27)(H2,21,23,24)
InChIKeyILHQUFVQYZHFJJ-UHFFFAOYSA-N
XLogP1.12
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-N-methylprop-2-enamide
CID 154061145
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
4-[4-amino-7-(3-cyanophenyl)imidazo[5,1-f][1,2,4]triazin-5-yl]benzamide
CID 145011141
4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 121403099
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86764302
4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 121403100
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
4-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]anilino]-N-(2-methoxyethyl)-N-methyl-4-oxobut-2-en-1-amine oxide
CID 123544432
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide?
The IUPAC name of 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide (CID 145011122) is 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide.
What is the SMILES notation for 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide?
The canonical SMILES for 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide is N#Cc1cccc(-n2c(=O)n(-c3ccc(C(N)=O)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide?
The InChIKey is ILHQUFVQYZHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2/c20-9-11-2-1-3-14(8-11)26-18-15(16(21)23-10-24-18)25(19(26)28)13-6-4-12(5-7-13)17(22)27/h1-8,10H,(H2,22,27)(H2,21,23,24).
What are the key properties of 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide?
4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide has a molecular weight of 371.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-(3-cyanophenyl)-8-oxopurin-7-yl]benzamide is sourced from PubChem (CID 145011122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).