3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid

C20H22N6O3 — CID 91465199

IUPAC3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21
InChIInChI=1S/C20H22N6O3/c1-2-26-18-15(10-23-26)17(24-13-3-12(4-13)19(27)28)14(9-22-18)16-7-20(29-25-16)5-11(6-20)8-21/h7,9-13,25H,2-6H2,1H3,(H,22,24)(H,27,28)
InChIKeyUDIUSHCYLUXKTA-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.27
Rot. Bonds5

About 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid

3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 91465199) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
PubChem CID91465199
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESCCn1ncc2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21
InChIInChI=1S/C20H22N6O3/c1-2-26-18-15(10-23-26)17(24-13-3-12(4-13)19(27)28)14(9-22-18)16-7-20(29-25-16)5-11(6-20)8-21/h7,9-13,25H,2-6H2,1H3,(H,22,24)(H,27,28)
InChIKeyUDIUSHCYLUXKTA-UHFFFAOYSA-N
XLogP2.27
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[[1-ethyl-5-[2-(propanoylamino)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91032237
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91347065
4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123948874
N-[[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methyl]acetamide
CID 91145995
5-[2-(aminomethyl)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]-N-cyclohexyl-1-ethylpyrazolo[3,4-b]pyridin-4-amine
CID 91279074
[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-en-2-yl]methanol
CID 91479436
N-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 91065061
1-[3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]ethanone
CID 91036388
4-[[5-[5,5-bis[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123649175
7-[1-[(4-methoxyphenyl)methyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-7-ene-2-carbonitrile
CID 90793689
1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 91176499
3-[[5-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 25069420

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid (CID 91465199) is 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid is CCn1ncc2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21.
What is the InChIKey of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is UDIUSHCYLUXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-26-18-15(10-23-26)17(24-13-3-12(4-13)19(27)28)14(9-22-18)16-7-20(29-25-16)5-11(6-20)8-21/h7,9-13,25H,2-6H2,1H3,(H,22,24)(H,27,28).
What are the key properties of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 91465199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).