tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate

C11H14N4O2S — CID 139632188

IUPACtert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSc1ncnc2cn[nH]c12
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)17-8(16)5-18-10-9-7(4-14-15-9)12-6-13-10/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyUFJMXQOCIOSIFI-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate

tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate (PubChem CID 139632188) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
PubChem CID139632188
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nametert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
SMILESCC(C)(C)OC(=O)CSc1ncnc2cn[nH]c12
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)17-8(16)5-18-10-9-7(4-14-15-9)12-6-13-10/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyUFJMXQOCIOSIFI-UHFFFAOYSA-N
XLogP1.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
CID 116686734
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
CID 114214994
tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
CID 116686720
tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 116687242
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688351
tert-butyl 2-[6-(ethylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688327
tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate
CID 102761604
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
tert-butyl 2-[(5-bromo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 126610166
tert-butyl 2-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]acetate
CID 5329661
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
CID 63264184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate?
The IUPAC name of tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate (CID 139632188) is tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate.
What is the SMILES notation for tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate?
The canonical SMILES for tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate is CC(C)(C)OC(=O)CSc1ncnc2cn[nH]c12.
What is the InChIKey of tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate?
The InChIKey is UFJMXQOCIOSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-11(2,3)17-8(16)5-18-10-9-7(4-14-15-9)12-6-13-10/h4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate?
tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate has a molecular weight of 266.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate is sourced from PubChem (CID 139632188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).