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

C17H20N6O5S — CID 67534802

IUPAC4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
SMILESCCn1ncc2c(NC3CCOC(=O)C3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H20N6O5S/c1-3-23-16-11(8-19-23)15(20-10-4-5-27-14(24)6-10)12(7-18-16)17-22-21-13(28-17)9-29(2,25)26/h7-8,10H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyIFNAVKMMSBGPGI-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.16
Rot. Bonds6

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

4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one (PubChem CID 67534802) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one.

Molecular Properties

Compound Name4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
PubChem CID67534802
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
SMILESCCn1ncc2c(NC3CCOC(=O)C3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H20N6O5S/c1-3-23-16-11(8-19-23)15(20-10-4-5-27-14(24)6-10)12(7-18-16)17-22-21-13(28-17)9-29(2,25)26/h7-8,10H,3-6,9H2,1-2H3,(H,18,20)
InChIKeyIFNAVKMMSBGPGI-UHFFFAOYSA-N
XLogP1.16
TPSA142.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The IUPAC name of 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one (CID 67534802) is 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one.
What is the SMILES notation for 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The canonical SMILES for 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one is CCn1ncc2c(NC3CCOC(=O)C3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21.
What is the InChIKey of 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The InChIKey is IFNAVKMMSBGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S/c1-3-23-16-11(8-19-23)15(20-10-4-5-27-14(24)6-10)12(7-18-16)17-22-21-13(28-17)9-29(2,25)26/h7-8,10H,3-6,9H2,1-2H3,(H,18,20).
What are the key properties of 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one has a molecular weight of 420.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one is sourced from PubChem (CID 67534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).