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

C11H8F2N8OS — CID 166565114

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2nc(F)cc(F)n2)c2[nH]cnc2n1
InChIInChI=1S/C11H8F2N8OS/c12-4-1-5(13)18-11(17-4)19-6(22)2-23-9-7-8(16-3-15-7)20-10(14)21-9/h1,3H,2H2,(H,17,18,19,22)(H3,14,15,16,20,21)
InChIKeyVSTWYSISBREOLH-UHFFFAOYSA-N
MW338.30 g/mol
LogP0.73
Rot. Bonds4

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

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide (PubChem CID 166565114) has the molecular formula C11H8F2N8OS and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
PubChem CID166565114
Molecular FormulaC11H8F2N8OS
Molecular Weight338.30 g/mol
Exact Mass338.05
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2nc(F)cc(F)n2)c2[nH]cnc2n1
InChIInChI=1S/C11H8F2N8OS/c12-4-1-5(13)18-11(17-4)19-6(22)2-23-9-7-8(16-3-15-7)20-10(14)21-9/h1,3H,2H2,(H,17,18,19,22)(H3,14,15,16,20,21)
InChIKeyVSTWYSISBREOLH-UHFFFAOYSA-N
XLogP0.73
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2,4-difluoro-5-hydroxyphenyl)acetamide
CID 167287999
N-(4-amino-2-hydroxyphenyl)-2-[(2-amino-7H-purin-6-yl)sulfanyl]acetamide
CID 167288082
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
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3688071
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3228918
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
3-amino-N-(6-amino-7H-purin-2-yl)propanamide
CID 140616343
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide (CID 166565114) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide is Nc1nc(SCC(=O)Nc2nc(F)cc(F)n2)c2[nH]cnc2n1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide?
The InChIKey is VSTWYSISBREOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N8OS/c12-4-1-5(13)18-11(17-4)19-6(22)2-23-9-7-8(16-3-15-7)20-10(14)21-9/h1,3H,2H2,(H,17,18,19,22)(H3,14,15,16,20,21).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide has a molecular weight of 338.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 166565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).