3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

C20H20N4OS — CID 172542572

IUPAC3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC(C)(C)C5)sc4n3)cnc2n1
InChIInChI=1S/C20H20N4OS/c1-19(2)10-20(25,11-19)16-7-12-4-5-15(22-18(12)26-16)13-6-14-9-24(3)23-17(14)21-8-13/h4-9,25H,10-11H2,1-3H3
InChIKeySHEYVMZEMNMTME-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.25
Rot. Bonds2

About 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol

3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (PubChem CID 172542572) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
PubChem CID172542572
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC(C)(C)C5)sc4n3)cnc2n1
InChIInChI=1S/C20H20N4OS/c1-19(2)10-20(25,11-19)16-7-12-4-5-15(22-18(12)26-16)13-6-14-9-24(3)23-17(14)21-8-13/h4-9,25H,10-11H2,1-3H3
InChIKeySHEYVMZEMNMTME-UHFFFAOYSA-N
XLogP4.25
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The IUPAC name of 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol (CID 172542572) is 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The canonical SMILES for 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is Cn1cc2cc(-c3ccc4cc(C5(O)CC(C)(C)C5)sc4n3)cnc2n1.
What is the InChIKey of 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
The InChIKey is SHEYVMZEMNMTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-19(2)10-20(25,11-19)16-7-12-4-5-15(22-18(12)26-16)13-6-14-9-24(3)23-17(14)21-8-13/h4-9,25H,10-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol?
3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol has a molecular weight of 364.47 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 172542572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).