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

C17H24N6O3S — CID 67528825

IUPAC1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(N[C@@H](C)C(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H24N6O3S/c1-6-23-16-12(8-19-23)15(20-11(4)10(2)3)13(7-18-16)17-22-21-14(26-17)9-27(5,24)25/h7-8,10-11H,6,9H2,1-5H3,(H,18,20)/t11-/m0/s1
InChIKeyJMWZIFXTBMKJSA-NSHDSACASA-N
MW392.49 g/mol
LogP2.50
Rot. Bonds7

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

1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 67528825) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
PubChem CID67528825
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(N[C@@H](C)C(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C17H24N6O3S/c1-6-23-16-12(8-19-23)15(20-11(4)10(2)3)13(7-18-16)17-22-21-14(26-17)9-27(5,24)25/h7-8,10-11H,6,9H2,1-5H3,(H,18,20)/t11-/m0/s1
InChIKeyJMWZIFXTBMKJSA-NSHDSACASA-N
XLogP2.50
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine (CID 67528825) is 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(N[C@@H](C)C(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21.
What is the InChIKey of 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is JMWZIFXTBMKJSA-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-6-23-16-12(8-19-23)15(20-11(4)10(2)3)13(7-18-16)17-22-21-14(26-17)9-27(5,24)25/h7-8,10-11H,6,9H2,1-5H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 392.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2S)-3-methylbutan-2-yl]-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 67528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).