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

C16H22N6O3S — CID 67535291

IUPAC1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NCC(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C16H22N6O3S/c1-5-22-15-11(8-19-22)14(17-6-10(2)3)12(7-18-15)16-21-20-13(25-16)9-26(4,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyIRFSMVACBPZXQK-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.11
Rot. Bonds7

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

1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 67535291) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
PubChem CID67535291
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NCC(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C16H22N6O3S/c1-5-22-15-11(8-19-22)14(17-6-10(2)3)12(7-18-15)16-21-20-13(25-16)9-26(4,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyIRFSMVACBPZXQK-UHFFFAOYSA-N
XLogP2.11
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine (CID 67535291) is 1-ethyl-N-(2-methylpropyl)-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-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NCC(C)C)c(-c3nnc(CS(C)(=O)=O)o3)cnc21.
What is the InChIKey of 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is IRFSMVACBPZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-5-22-15-11(8-19-22)14(17-6-10(2)3)12(7-18-15)16-21-20-13(25-16)9-26(4,23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 378.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methylpropyl)-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 67535291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).