1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine

C15H24N4O2S2 — CID 14953152

IUPAC1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESCCOC(Cn1ncc2c(SCC)nc(SCC)nc21)OCC
InChIInChI=1S/C15H24N4O2S2/c1-5-20-12(21-6-2)10-19-13-11(9-16-19)14(22-7-3)18-15(17-13)23-8-4/h9,12H,5-8,10H2,1-4H3
InChIKeyLDGFHULXUVZILQ-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.45
Rot. Bonds10

About 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine

1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 14953152) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine
PubChem CID14953152
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC Name1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESCCOC(Cn1ncc2c(SCC)nc(SCC)nc21)OCC
InChIInChI=1S/C15H24N4O2S2/c1-5-20-12(21-6-2)10-19-13-11(9-16-19)14(22-7-3)18-15(17-13)23-8-4/h9,12H,5-8,10H2,1-4H3
InChIKeyLDGFHULXUVZILQ-UHFFFAOYSA-N
XLogP3.45
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine (CID 14953152) is 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine is CCOC(Cn1ncc2c(SCC)nc(SCC)nc21)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is LDGFHULXUVZILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-5-20-12(21-6-2)10-19-13-11(9-16-19)14(22-7-3)18-15(17-13)23-8-4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine?
1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 356.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 14953152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).