1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone

C16H16N6O2S — CID 59633577

IUPAC1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C16H16N6O2S/c1-10(23)21-7-11(8-21)22-15-13(14(17)18-9-19-15)16(20-22)25(24)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H2,17,18,19)
InChIKeySQIMUNUIQRBVOL-UHFFFAOYSA-N
MW356.41 g/mol
LogP0.98
Rot. Bonds3

About 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone

1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone (PubChem CID 59633577) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone
PubChem CID59633577
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C16H16N6O2S/c1-10(23)21-7-11(8-21)22-15-13(14(17)18-9-19-15)16(20-22)25(24)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H2,17,18,19)
InChIKeySQIMUNUIQRBVOL-UHFFFAOYSA-N
XLogP0.98
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone (CID 59633577) is 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone?
The InChIKey is SQIMUNUIQRBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-10(23)21-7-11(8-21)22-15-13(14(17)18-9-19-15)16(20-22)25(24)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone?
1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone has a molecular weight of 356.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(benzenesulfinyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 59633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).