5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

C20H24N4O2S — CID 126810955

IUPAC5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CC(=O)N1CC(C)(C)C1c1cccs1)c(=O)[nH]n2C
InChIInChI=1S/C20H24N4O2S/c1-11-13(12(2)21-18-16(11)19(26)22-23(18)5)9-15(25)24-10-20(3,4)17(24)14-7-6-8-27-14/h6-8,17H,9-10H2,1-5H3,(H,22,26)
InChIKeyRXUGFSIOYIUEOQ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.09
Rot. Bonds3

About 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 126810955) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID126810955
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CC(=O)N1CC(C)(C)C1c1cccs1)c(=O)[nH]n2C
InChIInChI=1S/C20H24N4O2S/c1-11-13(12(2)21-18-16(11)19(26)22-23(18)5)9-15(25)24-10-20(3,4)17(24)14-7-6-8-27-14/h6-8,17H,9-10H2,1-5H3,(H,22,26)
InChIKeyRXUGFSIOYIUEOQ-UHFFFAOYSA-N
XLogP3.09
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US20230295171, Example 110
CID 58317674
N-(thiophen-2-ylmethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 53583034
N-[(3-methylthiophen-2-yl)methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 72145674
2-[(7-Fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 67239175
2-amino-6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118281731
1-butan-2-yl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 46950912
1-[(2R)-butan-2-yl]-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 52471618
1-[(2S)-butan-2-yl]-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 52471619
N-(tert-butyl)-2-(2-methyl-3-oxo-6-(thiophen-2-yl)-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 30861077
N-[(5-chlorothiophen-2-yl)methyl]-N,1,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 39932657
N-methyl-N-(thiophen-3-ylmethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 56826354
2-(dimethylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(4-methylthiophen-2-yl)pyridine-3-carboxamide
CID 126465661

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 126810955) is 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is Cc1nc2c(c(C)c1CC(=O)N1CC(C)(C)C1c1cccs1)c(=O)[nH]n2C.
What is the InChIKey of 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is RXUGFSIOYIUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-11-13(12(2)21-18-16(11)19(26)22-23(18)5)9-15(25)24-10-20(3,4)17(24)14-7-6-8-27-14/h6-8,17H,9-10H2,1-5H3,(H,22,26).
What are the key properties of 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 384.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 126810955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).