[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol

C20H20N4O3S — CID 172582722

IUPAC[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
SMILESCn1cc2cc(-c3ccc4cc(C(O)(O)C5CCOCC5)sc4n3)cnc2n1
InChIInChI=1S/C20H20N4O3S/c1-24-11-14-8-13(10-21-18(14)23-24)16-3-2-12-9-17(28-19(12)22-16)20(25,26)15-4-6-27-7-5-15/h2-3,8-11,15,25-26H,4-7H2,1H3
InChIKeyJNYAUBISBCHGLF-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.81
Rot. Bonds3

About [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol

[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol (PubChem CID 172582722) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol.

Molecular Properties

Compound Name[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
PubChem CID172582722
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
SMILESCn1cc2cc(-c3ccc4cc(C(O)(O)C5CCOCC5)sc4n3)cnc2n1
InChIInChI=1S/C20H20N4O3S/c1-24-11-14-8-13(10-21-18(14)23-24)16-3-2-12-9-17(28-19(12)22-16)20(25,26)15-4-6-27-7-5-15/h2-3,8-11,15,25-26H,4-7H2,1H3
InChIKeyJNYAUBISBCHGLF-UHFFFAOYSA-N
XLogP2.81
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol?
The IUPAC name of [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol (CID 172582722) is [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol.
What is the SMILES notation for [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol?
The canonical SMILES for [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol is Cn1cc2cc(-c3ccc4cc(C(O)(O)C5CCOCC5)sc4n3)cnc2n1.
What is the InChIKey of [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol?
The InChIKey is JNYAUBISBCHGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-11-14-8-13(10-21-18(14)23-24)16-3-2-12-9-17(28-19(12)22-16)20(25,26)15-4-6-27-7-5-15/h2-3,8-11,15,25-26H,4-7H2,1H3.
What are the key properties of [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol?
[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol has a molecular weight of 396.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol is sourced from PubChem (CID 172582722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).