3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid

C23H33N5O5S — CID 66733317

IUPAC3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCS(O)(O)CC3)c(C3=NOC4(CCC(C(=O)O)CC4)C3)cnc21
InChIInChI=1S/C23H33N5O5S/c1-3-28-21-19(14(2)26-28)20(25-16-6-10-34(31,32)11-7-16)17(13-24-21)18-12-23(33-27-18)8-4-15(5-9-23)22(29)30/h13,15-16,31-32H,3-12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyCVJUKGNPTMKWKK-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.22
Rot. Bonds5

About 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid

3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid (PubChem CID 66733317) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
PubChem CID66733317
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Name3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CCS(O)(O)CC3)c(C3=NOC4(CCC(C(=O)O)CC4)C3)cnc21
InChIInChI=1S/C23H33N5O5S/c1-3-28-21-19(14(2)26-28)20(25-16-6-10-34(31,32)11-7-16)17(13-24-21)18-12-23(33-27-18)8-4-15(5-9-23)22(29)30/h13,15-16,31-32H,3-12H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyCVJUKGNPTMKWKK-UHFFFAOYSA-N
XLogP4.22
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732820
N-[7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]propanamide
CID 66732665
4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732932
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-cyclobutyl-1-ethyl-3-methyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733180
N-cyclobutyl-1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733088
7-[4-(cyclohexylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 66732632
tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 25106578
4-[[1-ethyl-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732706
2-[5-(2-amino-2-oxoethyl)-3-[4-(cyclohexylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazol-5-yl]acetamide
CID 67221365
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid?
The IUPAC name of 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid (CID 66733317) is 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid.
What is the SMILES notation for 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid?
The canonical SMILES for 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid is CCn1nc(C)c2c(NC3CCS(O)(O)CC3)c(C3=NOC4(CCC(C(=O)O)CC4)C3)cnc21.
What is the InChIKey of 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid?
The InChIKey is CVJUKGNPTMKWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-3-28-21-19(14(2)26-28)20(25-16-6-10-34(31,32)11-7-16)17(13-24-21)18-12-23(33-27-18)8-4-15(5-9-23)22(29)30/h13,15-16,31-32H,3-12H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid?
3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid is sourced from PubChem (CID 66733317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).