3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol

C22H31N5O4S — CID 91577933

IUPAC3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC4(CCC(O)CC4)ON3)cnc21
InChIInChI=1S/C22H31N5O4S/c1-3-27-21-19(14(2)25-27)20(24-15-6-10-32(29,30)11-7-15)17(13-23-21)18-12-22(31-26-18)8-4-16(28)5-9-22/h12-13,15-16,26,28H,3-11H2,1-2H3,(H,23,24)
InChIKeyPKZGLULIIGHKTQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.30
Rot. Bonds4

About 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol

3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol (PubChem CID 91577933) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol.

Molecular Properties

Compound Name3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
PubChem CID91577933
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC4(CCC(O)CC4)ON3)cnc21
InChIInChI=1S/C22H31N5O4S/c1-3-27-21-19(14(2)25-27)20(24-15-6-10-32(29,30)11-7-15)17(13-23-21)18-12-22(31-26-18)8-4-16(28)5-9-22/h12-13,15-16,26,28H,3-11H2,1-2H3,(H,23,24)
InChIKeyPKZGLULIIGHKTQ-UHFFFAOYSA-N
XLogP2.30
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol with MolForge

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Related Compounds

3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123883351
2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
CID 123240745
4-[[1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90869913
N-cyclopropyl-1,3-dimethyl-5-(1-oxa-2-azaspiro[4.5]dec-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 90818486
2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
CID 123808585
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
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
carbonic acid;3-[4-(cyclobutylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-en-8-ol
CID 66733296
N-cyclopentyl-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-4-amine
CID 90854290
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol?
The IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol (CID 91577933) is 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol.
What is the SMILES notation for 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol?
The canonical SMILES for 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol is CCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC4(CCC(O)CC4)ON3)cnc21.
What is the InChIKey of 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol?
The InChIKey is PKZGLULIIGHKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-3-27-21-19(14(2)25-27)20(24-15-6-10-32(29,30)11-7-15)17(13-23-21)18-12-22(31-26-18)8-4-16(28)5-9-22/h12-13,15-16,26,28H,3-11H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol?
3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol has a molecular weight of 461.59 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol is sourced from PubChem (CID 91577933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).