1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide

C21H27N7O3S — CID 55692200

IUPAC1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H27N7O3S/c1-15-14-17(19-16(2)25-26(3)20(19)24-15)21(29)23-8-13-32(30,31)28-11-9-27(10-12-28)18-6-4-5-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,29)
InChIKeyXJSYMDXTRAFZHY-UHFFFAOYSA-N
MW457.56 g/mol
LogP0.86
Rot. Bonds6

About 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide

1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55692200) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55692200
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H27N7O3S/c1-15-14-17(19-16(2)25-26(3)20(19)24-15)21(29)23-8-13-32(30,31)28-11-9-27(10-12-28)18-6-4-5-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,29)
InChIKeyXJSYMDXTRAFZHY-UHFFFAOYSA-N
XLogP0.86
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,6-trimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 38447194
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]furan-2-carboxamide
CID 55692437
2-methyl-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 55692362
4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
CID 60512015
2-phenylsulfanyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridine-3-carboxamide
CID 55692390
2-bromo-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439001
2,4-dichloro-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439032
3-propoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 55777397
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
4-methoxy-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42438917
2-ethyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]butanamide
CID 42438782

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55692200) is 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is XJSYMDXTRAFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-15-14-17(19-16(2)25-26(3)20(19)24-15)21(29)23-8-13-32(30,31)28-11-9-27(10-12-28)18-6-4-5-7-22-18/h4-7,14H,8-13H2,1-3H3,(H,23,29).
What are the key properties of 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).