1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C13H12FN5S — CID 59633524

IUPAC1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(Sc2cccc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C13H12FN5S/c1-2-19-12-10(11(15)16-7-17-12)13(18-19)20-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyIGAAPFKMFQYAOC-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.72
Rot. Bonds3

About 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633524) has the molecular formula C13H12FN5S and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633524
Molecular FormulaC13H12FN5S
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Name1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(Sc2cccc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C13H12FN5S/c1-2-19-12-10(11(15)16-7-17-12)13(18-19)20-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyIGAAPFKMFQYAOC-UHFFFAOYSA-N
XLogP2.72
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633524) is 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1nc(Sc2cccc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IGAAPFKMFQYAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5S/c1-2-19-12-10(11(15)16-7-17-12)13(18-19)20-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 289.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).