6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine

C21H27N5O2S — CID 127046963

IUPAC6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cccnc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C21H27N5O2S/c1-16(2)15-29(27,28)26-8-6-18-19(17-5-4-7-22-14-17)13-20(23-21(18)26)25-11-9-24(3)10-12-25/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyUFEABECFKJGHBC-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.68
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine

6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 127046963) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
PubChem CID127046963
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cccnc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C21H27N5O2S/c1-16(2)15-29(27,28)26-8-6-18-19(17-5-4-7-22-14-17)13-20(23-21(18)26)25-11-9-24(3)10-12-25/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyUFEABECFKJGHBC-UHFFFAOYSA-N
XLogP2.68
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine (CID 127046963) is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3cccnc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is UFEABECFKJGHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-16(2)15-29(27,28)26-8-6-18-19(17-5-4-7-22-14-17)13-20(23-21(18)26)25-11-9-24(3)10-12-25/h4-8,13-14,16H,9-12,15H2,1-3H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 413.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-pyridin-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127046963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).