3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H20N6OS — CID 59633499

IUPAC3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H20N6OS/c1-11(2)22-8-12(9-22)23-16-14(15(18)19-10-20-16)17(21-23)25(24)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyLQXCLFUIMZLMQL-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.84
Rot. Bonds4

About 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633499) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633499
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H20N6OS/c1-11(2)22-8-12(9-22)23-16-14(15(18)19-10-20-16)17(21-23)25(24)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,18,19,20)
InChIKeyLQXCLFUIMZLMQL-UHFFFAOYSA-N
XLogP1.84
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633499) is 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)N1CC(n2nc(S(=O)c3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LQXCLFUIMZLMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-11(2)22-8-12(9-22)23-16-14(15(18)19-10-20-16)17(21-23)25(24)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 356.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).