2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine

C12H18N4O2S — CID 14953154

IUPAC2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCCOC(Cn1cc2c(SC)ncnc2n1)OCC
InChIInChI=1S/C12H18N4O2S/c1-4-17-10(18-5-2)7-16-6-9-11(15-16)13-8-14-12(9)19-3/h6,8,10H,4-5,7H2,1-3H3
InChIKeyCTUPIYJGRFBKQA-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.95
Rot. Bonds7

About 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine

2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine (PubChem CID 14953154) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine
PubChem CID14953154
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCCOC(Cn1cc2c(SC)ncnc2n1)OCC
InChIInChI=1S/C12H18N4O2S/c1-4-17-10(18-5-2)7-16-6-9-11(15-16)13-8-14-12(9)19-3/h6,8,10H,4-5,7H2,1-3H3
InChIKeyCTUPIYJGRFBKQA-UHFFFAOYSA-N
XLogP1.95
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine (CID 14953154) is 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine is CCOC(Cn1cc2c(SC)ncnc2n1)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The InChIKey is CTUPIYJGRFBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-17-10(18-5-2)7-16-6-9-11(15-16)13-8-14-12(9)19-3/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine?
2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine has a molecular weight of 282.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 14953154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).