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

C21H30N6O4S — CID 25106757

IUPAC7-[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
SMILESCCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)NC)C4)cnc21
InChIInChI=1S/C21H30N6O4S/c1-3-27-19-16(12-24-27)18(25-14-4-6-32(29,30)7-5-14)15(11-23-19)17-10-21(31-26-17)8-13(9-21)20(28)22-2/h11-14,29-30H,3-10H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyDPVSKXGQLBJYCJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.80
Rot. Bonds5

About 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

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 (PubChem CID 25106757) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID25106757
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name7-[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
SMILESCCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)NC)C4)cnc21
InChIInChI=1S/C21H30N6O4S/c1-3-27-19-16(12-24-27)18(25-14-4-6-32(29,30)7-5-14)15(11-23-19)17-10-21(31-26-17)8-13(9-21)20(28)22-2/h11-14,29-30H,3-10H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyDPVSKXGQLBJYCJ-UHFFFAOYSA-N
XLogP2.80
TPSA133.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(NC3CCS(O)(O)CC3)c(C3=NOC4(C3)CC(C(=O)NC)C4)cnc21.
What is the InChIKey of 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?
The InChIKey is DPVSKXGQLBJYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-3-27-19-16(12-24-27)18(25-14-4-6-32(29,30)7-5-14)15(11-23-19)17-10-21(31-26-17)8-13(9-21)20(28)22-2/h11-14,29-30H,3-10H2,1-2H3,(H,22,28)(H,23,25).
What are the key properties of 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?
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 has a molecular weight of 462.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25106757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).