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

C22H28N6O4 — CID 91032237

IUPAC3-[[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
SMILESCCC(=O)NC1CC2(C=C(c3cnc4c(cnn4CC)c3NC3CC(C(=O)O)C3)NO2)C1
InChIInChI=1S/C22H28N6O4/c1-3-18(29)25-14-7-22(8-14)9-17(27-32-22)15-10-23-20-16(11-24-28(20)4-2)19(15)26-13-5-12(6-13)21(30)31/h9-14,27H,3-8H2,1-2H3,(H,23,26)(H,25,29)(H,30,31)
InChIKeyPAGFKOBQKCGQKS-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.03
Rot. Bonds7

About 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

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 (PubChem CID 91032237) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID91032237
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name3-[[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
SMILESCCC(=O)NC1CC2(C=C(c3cnc4c(cnn4CC)c3NC3CC(C(=O)O)C3)NO2)C1
InChIInChI=1S/C22H28N6O4/c1-3-18(29)25-14-7-22(8-14)9-17(27-32-22)15-10-23-20-16(11-24-28(20)4-2)19(15)26-13-5-12(6-13)21(30)31/h9-14,27H,3-8H2,1-2H3,(H,23,26)(H,25,29)(H,30,31)
InChIKeyPAGFKOBQKCGQKS-UHFFFAOYSA-N
XLogP2.03
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[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
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
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
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
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
(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
CID 123189926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NC1CC2(C=C(c3cnc4c(cnn4CC)c3NC3CC(C(=O)O)C3)NO2)C1.
What is the InChIKey of 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?
The InChIKey is PAGFKOBQKCGQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-3-18(29)25-14-7-22(8-14)9-17(27-32-22)15-10-23-20-16(11-24-28(20)4-2)19(15)26-13-5-12(6-13)21(30)31/h9-14,27H,3-8H2,1-2H3,(H,23,26)(H,25,29)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91032237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).