1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C17H22N6O4S — CID 10319150

IUPAC1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H22N6O4S/c1-3-23-16-12(9-19-23)15(20-11-4-6-26-7-5-11)13(8-18-16)17-22-21-14(27-17)10-28(2,24)25/h8-9,11H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyRAROYFBUEHDELU-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.64
Rot. Bonds6

About 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 10319150) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID10319150
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H22N6O4S/c1-3-23-16-12(9-19-23)15(20-11-4-6-26-7-5-11)13(8-18-16)17-22-21-14(27-17)10-28(2,24)25/h8-9,11H,3-7,10H2,1-2H3,(H,18,20)
InChIKeyRAROYFBUEHDELU-UHFFFAOYSA-N
XLogP1.64
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 10319150) is 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCOCC3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21.
What is the InChIKey of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is RAROYFBUEHDELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-3-23-16-12(9-19-23)15(20-11-4-6-26-7-5-11)13(8-18-16)17-22-21-14(27-17)10-28(2,24)25/h8-9,11H,3-7,10H2,1-2H3,(H,18,20).
What are the key properties of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 10319150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).