5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine

C19H21N5O3S — CID 66732374

IUPAC5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(C3=NOC4(C3)CS(O)(O)C4)cnc21
InChIInChI=1S/C19H21N5O3S/c1-2-24-18-15(10-21-24)17(22-13-6-4-3-5-7-13)14(9-20-18)16-8-19(27-23-16)11-28(25,26)12-19/h3-7,9-10,25-26H,2,8,11-12H2,1H3,(H,20,22)
InChIKeyDJOOYBWIJYGQKW-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.82
Rot. Bonds4

About 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine

5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66732374) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine
PubChem CID66732374
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(C3=NOC4(C3)CS(O)(O)C4)cnc21
InChIInChI=1S/C19H21N5O3S/c1-2-24-18-15(10-21-24)17(22-13-6-4-3-5-7-13)14(9-20-18)16-8-19(27-23-16)11-28(25,26)12-19/h3-7,9-10,25-26H,2,8,11-12H2,1H3,(H,20,22)
InChIKeyDJOOYBWIJYGQKW-UHFFFAOYSA-N
XLogP3.82
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine with MolForge

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Related Compounds

1-ethyl-5-(5-oxa-2-thia-6-azaspiro[3.4]oct-6-en-7-yl)-N-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 66732911
1-[3-(4-anilino-1-ethylpyrazolo[3,4-b]pyridin-5-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-dimethylpropan-1-one
CID 66732381
1-ethyl-6-methyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 66624982
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-[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
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
3-[1-ethyl-4-(pyrimidin-2-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-N-methyl-5-[2-(methylamino)-2-oxoethyl]-4H-1,2-oxazole-5-carboxamide
CID 67220573
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
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
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine (CID 66732374) is 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(Nc3ccccc3)c(C3=NOC4(C3)CS(O)(O)C4)cnc21.
What is the InChIKey of 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is DJOOYBWIJYGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-2-24-18-15(10-21-24)17(22-13-6-4-3-5-7-13)14(9-20-18)16-8-19(27-23-16)11-28(25,26)12-19/h3-7,9-10,25-26H,2,8,11-12H2,1H3,(H,20,22).
What are the key properties of 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 399.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dihydroxy-5-oxa-2λ4-thia-6-azaspiro[3.4]oct-6-en-7-yl)-1-ethyl-N-phenylpyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66732374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).