N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

C21H19N5OS — CID 980156

IUPACN-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-3-8-17(14(2)9-13)26-20(27)16-6-4-15(5-7-16)10-28-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeyWYBJTSUOVWBNPK-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.51
Rot. Bonds5

About N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (PubChem CID 980156) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
PubChem CID980156
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-13-3-8-17(14(2)9-13)26-20(27)16-6-4-15(5-7-16)10-28-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeyWYBJTSUOVWBNPK-UHFFFAOYSA-N
XLogP4.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
CID 685688
Thienopyrimidine deriv. 7
CID 6539969
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 714077
N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
CID 10270750
N-[4-(7H-purin-6-ylsulfanylmethyl)phenyl]acetamide
CID 146314038
N-(4-{4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1H-indole-2-carboxamide
CID 6539976
N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 851600
N-(3-methylphenyl)-2-(9H-purin-6-ylsulfanyl)acetamide
CID 851601
2-(9H-Purin-6-ylsulfanyl)-N-(2-trifluoromethyl-phenyl)-acetamide
CID 980164
N-(2,3-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 1091800
N-(2-Ethyl-6-methyl-phenyl)-2-[2-(2-fluoro-phenyl)-9H-purin-6-ylsulfanyl]-acetamide
CID 3228917
2-{[4-(piperidin-1-ylcarbonyl)benzyl]thio}-1H-imidazo[4,5-c]pyridine
CID 6620144

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (CID 980156) is N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The InChIKey is WYBJTSUOVWBNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-3-8-17(14(2)9-13)26-20(27)16-6-4-15(5-7-16)10-28-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25).
What are the key properties of N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 980156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).