1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine

C21H30N6O3S — CID 90890342

IUPAC1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCN(S(C)(=O)=O)CC3)c(C3=CC4(CCCC4)ON3)cnc21
InChIInChI=1S/C21H30N6O3S/c1-3-27-20-17(14-23-27)19(24-15-6-10-26(11-7-15)31(2,28)29)16(13-22-20)18-12-21(30-25-18)8-4-5-9-21/h12-15,25H,3-11H2,1-2H3,(H,22,24)
InChIKeyXRMPRQGKCLDPOE-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.48
Rot. Bonds5

About 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine

1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 90890342) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID90890342
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCN(S(C)(=O)=O)CC3)c(C3=CC4(CCCC4)ON3)cnc21
InChIInChI=1S/C21H30N6O3S/c1-3-27-20-17(14-23-27)19(24-15-6-10-26(11-7-15)31(2,28)29)16(13-22-20)18-12-21(30-25-18)8-4-5-9-21/h12-15,25H,3-11H2,1-2H3,(H,22,24)
InChIKeyXRMPRQGKCLDPOE-UHFFFAOYSA-N
XLogP2.48
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine with MolForge

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Related Compounds

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-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
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
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-ethyl-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)-N-pyrimidin-2-ylpyrazolo[3,4-b]pyridin-4-amine
CID 90965291
[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-[[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
(5S)-5-(carboxymethyl)-3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazole-5-carboxylic acid
CID 123189926
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(piperidine-1-carbonyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 123656935
1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-N-pyridin-2-ylpyrazolo[3,4-b]pyridin-4-amine
CID 90691187
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 90890342) is 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCN(S(C)(=O)=O)CC3)c(C3=CC4(CCCC4)ON3)cnc21.
What is the InChIKey of 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is XRMPRQGKCLDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-3-27-20-17(14-23-27)19(24-15-6-10-26(11-7-15)31(2,28)29)16(13-22-20)18-12-21(30-25-18)8-4-5-9-21/h12-15,25H,3-11H2,1-2H3,(H,22,24).
What are the key properties of 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 446.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-5-(1-oxa-2-azaspiro[4.4]non-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 90890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).