methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate

C17H24N4O3S — CID 3595792

IUPACmethyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C
InChIInChI=1S/C17H24N4O3S/c1-9(2)25-13-11(15(22)19-17(4,5)16(23)24-7)8-18-14-12(13)10(3)20-21(14)6/h8-9H,1-7H3,(H,19,22)
InChIKeyYWUWFGWYFNVWHO-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate

methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate (PubChem CID 3595792) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate
PubChem CID3595792
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Namemethyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C
InChIInChI=1S/C17H24N4O3S/c1-9(2)25-13-11(15(22)19-17(4,5)16(23)24-7)8-18-14-12(13)10(3)20-21(14)6/h8-9H,1-7H3,(H,19,22)
InChIKeyYWUWFGWYFNVWHO-UHFFFAOYSA-N
XLogP2.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate (CID 3595792) is methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C.
What is the InChIKey of methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate?
The InChIKey is YWUWFGWYFNVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-9(2)25-13-11(15(22)19-17(4,5)16(23)24-7)8-18-14-12(13)10(3)20-21(14)6/h8-9H,1-7H3,(H,19,22).
What are the key properties of methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate?
methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate has a molecular weight of 364.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 3595792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).