2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

C13H11FN6OS — CID 24792449

IUPAC2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESNc1ncnc2nc(SCC(=O)Nc3ccccc3F)[nH]c12
InChIInChI=1S/C13H11FN6OS/c14-7-3-1-2-4-8(7)18-9(21)5-22-13-19-10-11(15)16-6-17-12(10)20-13/h1-4,6H,5H2,(H,18,21)(H3,15,16,17,19,20)
InChIKeyMZOLDIJWFLWNOU-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.80
Rot. Bonds4

About 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 24792449) has the molecular formula C13H11FN6OS and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID24792449
Molecular FormulaC13H11FN6OS
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESNc1ncnc2nc(SCC(=O)Nc3ccccc3F)[nH]c12
InChIInChI=1S/C13H11FN6OS/c14-7-3-1-2-4-8(7)18-9(21)5-22-13-19-10-11(15)16-6-17-12(10)20-13/h1-4,6H,5H2,(H,18,21)(H3,15,16,17,19,20)
InChIKeyMZOLDIJWFLWNOU-UHFFFAOYSA-N
XLogP1.80
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7H-Adenine, N-(p-fluorophenyl)-
CID 51998
N-purin-6-ylaniline
CID 71029
2-{3H-Imidazo[4,5-B]pyridin-2-ylsulfanyl}-N-(2-phenylethyl)acetamide
CID 606016
2-(1H-benzimidazol-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 757389
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl-
CID 207449
N-(2-Ethylphenyl)-2-(3h-Imidazo[4,5-B]pyridin-2-Ylsulfanyl)acetamide
CID 1264291
dCeMM3
CID 684872
2-[(4-Fluorophenyl)methylthio]imidazo[5,4-b]pyridine
CID 778306
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-methylpyrimidin-2-yl)acetamide
CID 4880453
2-(3-Fluoro-benzylsulfanyl)-3H-imidazo[4,5-b]pyridine
CID 573334
Pyrimidine, 2-methyl-4-amino-5-(benzimidazol-2-ylthiomethyl)-
CID 579089
2-(3H-Imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(3-methyl-piperidin-1-yl)-ethanone
CID 587182

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 24792449) is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Nc1ncnc2nc(SCC(=O)Nc3ccccc3F)[nH]c12.
What is the InChIKey of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is MZOLDIJWFLWNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6OS/c14-7-3-1-2-4-8(7)18-9(21)5-22-13-19-10-11(15)16-6-17-12(10)20-13/h1-4,6H,5H2,(H,18,21)(H3,15,16,17,19,20).
What are the key properties of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 318.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 24792449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).