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

C21H22N4OS — CID 172582482

IUPAC3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine
SMILESCc1c(CC2CCOCC2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12
InChIInChI=1S/C21H22N4OS/c1-13-17-3-4-18(15-10-16-12-25(2)24-20(16)22-11-15)23-21(17)27-19(13)9-14-5-7-26-8-6-14/h3-4,10-12,14H,5-9H2,1-2H3
InChIKeyVPALOIANUYHMBH-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.52
Rot. Bonds3

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

3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine (PubChem CID 172582482) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine
PubChem CID172582482
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine
SMILESCc1c(CC2CCOCC2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12
InChIInChI=1S/C21H22N4OS/c1-13-17-3-4-18(15-10-16-12-25(2)24-20(16)22-11-15)23-21(17)27-19(13)9-14-5-7-26-8-6-14/h3-4,10-12,14H,5-9H2,1-2H3
InChIKeyVPALOIANUYHMBH-UHFFFAOYSA-N
XLogP4.52
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine?
The IUPAC name of 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine (CID 172582482) is 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine?
The canonical SMILES for 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine is Cc1c(CC2CCOCC2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12.
What is the InChIKey of 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine?
The InChIKey is VPALOIANUYHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-13-17-3-4-18(15-10-16-12-25(2)24-20(16)22-11-15)23-21(17)27-19(13)9-14-5-7-26-8-6-14/h3-4,10-12,14H,5-9H2,1-2H3.
What are the key properties of 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine?
3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine has a molecular weight of 378.50 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 172582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).