N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

C21H19N5O3S — CID 980157

IUPACN-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C21H19N5O3S/c1-28-15-7-8-17(29-2)16(9-15)26-20(27)14-5-3-13(4-6-14)10-30-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeySJFGHDAXEHNGOQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.91
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide

N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (PubChem CID 980157) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
PubChem CID980157
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C21H19N5O3S/c1-28-15-7-8-17(29-2)16(9-15)26-20(27)14-5-3-13(4-6-14)10-30-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeySJFGHDAXEHNGOQ-UHFFFAOYSA-N
XLogP3.91
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide (CID 980157) is N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4nc[nH]c34)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
The InChIKey is SJFGHDAXEHNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-15-7-8-17(29-2)16(9-15)26-20(27)14-5-3-13(4-6-14)10-30-21-18-19(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-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide?
N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide has a molecular weight of 421.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 980157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).