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

C20H28N6O2S — CID 127045870

IUPAC6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cnn(C)c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C20H28N6O2S/c1-15(2)14-29(27,28)26-6-5-17-18(16-12-21-24(4)13-16)11-19(22-20(17)26)25-9-7-23(3)8-10-25/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyGOZJSPMFVMLNQD-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.02
Rot. Bonds5

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

6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 127045870) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID127045870
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3cnn(C)c3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C20H28N6O2S/c1-15(2)14-29(27,28)26-6-5-17-18(16-12-21-24(4)13-16)11-19(22-20(17)26)25-9-7-23(3)8-10-25/h5-6,11-13,15H,7-10,14H2,1-4H3
InChIKeyGOZJSPMFVMLNQD-UHFFFAOYSA-N
XLogP2.02
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 127045870) is 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is CC(C)CS(=O)(=O)n1ccc2c(-c3cnn(C)c3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is GOZJSPMFVMLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-15(2)14-29(27,28)26-6-5-17-18(16-12-21-24(4)13-16)11-19(22-20(17)26)25-9-7-23(3)8-10-25/h5-6,11-13,15H,7-10,14H2,1-4H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 416.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).