2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide

C13H10F2N6O2S — CID 167287999

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2cc(O)c(F)cc2F)c2[nH]cnc2n1
InChIInChI=1S/C13H10F2N6O2S/c14-5-1-6(15)8(22)2-7(5)19-9(23)3-24-12-10-11(18-4-17-10)20-13(16)21-12/h1-2,4,22H,3H2,(H,19,23)(H3,16,17,18,20,21)
InChIKeyMYEJVFMCQAGJMQ-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.65
Rot. Bonds4

About 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide (PubChem CID 167287999) has the molecular formula C13H10F2N6O2S and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
PubChem CID167287999
Molecular FormulaC13H10F2N6O2S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2cc(O)c(F)cc2F)c2[nH]cnc2n1
InChIInChI=1S/C13H10F2N6O2S/c14-5-1-6(15)8(22)2-7(5)19-9(23)3-24-12-10-11(18-4-17-10)20-13(16)21-12/h1-2,4,22H,3H2,(H,19,23)(H3,16,17,18,20,21)
InChIKeyMYEJVFMCQAGJMQ-UHFFFAOYSA-N
XLogP1.65
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-amino-2-hydroxyphenyl)-2-[(2-amino-7H-purin-6-yl)sulfanyl]acetamide
CID 167288082
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3688071
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3228918
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
CID 167288270
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 166565196

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide (CID 167287999) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide is Nc1nc(SCC(=O)Nc2cc(O)c(F)cc2F)c2[nH]cnc2n1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide?
The InChIKey is MYEJVFMCQAGJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6O2S/c14-5-1-6(15)8(22)2-7(5)19-9(23)3-24-12-10-11(18-4-17-10)20-13(16)21-12/h1-2,4,22H,3H2,(H,19,23)(H3,16,17,18,20,21).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide has a molecular weight of 352.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide is sourced from PubChem (CID 167287999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).