N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C15H15N5OS — CID 851600

IUPACN-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H15N5OS/c1-9-3-4-10(2)11(5-9)20-12(21)6-22-15-13-14(17-7-16-13)18-8-19-15/h3-5,7-8H,6H2,1-2H3,(H,20,21)(H,16,17,18,19)
InChIKeyPEHQMBOYUOPPFC-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.70
Rot. Bonds4

About N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide

N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 851600) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID851600
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H15N5OS/c1-9-3-4-10(2)11(5-9)20-12(21)6-22-15-13-14(17-7-16-13)18-8-19-15/h3-5,7-8H,6H2,1-2H3,(H,20,21)(H,16,17,18,19)
InChIKeyPEHQMBOYUOPPFC-UHFFFAOYSA-N
XLogP2.70
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 851600) is N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is PEHQMBOYUOPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-9-3-4-10(2)11(5-9)20-12(21)6-22-15-13-14(17-7-16-13)18-8-19-15/h3-5,7-8H,6H2,1-2H3,(H,20,21)(H,16,17,18,19).
What are the key properties of N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 313.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 851600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).