methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate

C21H29N5O5S — CID 25106842

IUPACmethyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)OC)C4)cnc21
InChIInChI=1S/C21H29N5O5S/c1-3-26-19-16(12-23-26)18(24-14-4-6-32(28,29)7-5-14)15(11-22-19)17-10-21(31-25-17)8-13(9-21)20(27)30-2/h11-14,28-29H,3-10H2,1-2H3,(H,22,24)
InChIKeyKJNHHZZVHJFEFO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.22
Rot. Bonds5

About methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate

methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate (PubChem CID 25106842) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate
PubChem CID25106842
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Namemethyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)OC)C4)cnc21
InChIInChI=1S/C21H29N5O5S/c1-3-26-19-16(12-23-26)18(24-14-4-6-32(28,29)7-5-14)15(11-22-19)17-10-21(31-25-17)8-13(9-21)20(27)30-2/h11-14,28-29H,3-10H2,1-2H3,(H,22,24)
InChIKeyKJNHHZZVHJFEFO-UHFFFAOYSA-N
XLogP3.22
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate with MolForge

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Related Compounds

7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 25106757
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
7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 66733084
N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732561
4-[[1-ethyl-5-[2-(ethylcarbamoyl)-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732604
N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
CID 66732925
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619
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
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 86647605
N-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732523
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-8-amine
CID 66732731
4-[[1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 66732777

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate?
The IUPAC name of methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate (CID 25106842) is methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate?
The canonical SMILES for methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate is CCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)OC)C4)cnc21.
What is the InChIKey of methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate?
The InChIKey is KJNHHZZVHJFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-3-26-19-16(12-23-26)18(24-14-4-6-32(28,29)7-5-14)15(11-22-19)17-10-21(31-25-17)8-13(9-21)20(27)30-2/h11-14,28-29H,3-10H2,1-2H3,(H,22,24).
What are the key properties of methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate?
methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate is sourced from PubChem (CID 25106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).