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

C23H27N5O2S — CID 127046817

IUPAC4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C#N)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C23H27N5O2S/c1-17(2)16-31(29,30)28-9-8-20-21(19-6-4-18(15-24)5-7-19)14-22(25-23(20)28)27-12-10-26(3)11-13-27/h4-9,14,17H,10-13,16H2,1-3H3
InChIKeySTZIWXJYZJCDMR-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.16
Rot. Bonds5

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

4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 127046817) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID127046817
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C#N)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C23H27N5O2S/c1-17(2)16-31(29,30)28-9-8-20-21(19-6-4-18(15-24)5-7-19)14-22(25-23(20)28)27-12-10-26(3)11-13-27/h4-9,14,17H,10-13,16H2,1-3H3
InChIKeySTZIWXJYZJCDMR-UHFFFAOYSA-N
XLogP3.16
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 127046817) is 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C#N)cc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is STZIWXJYZJCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17(2)16-31(29,30)28-9-8-20-21(19-6-4-18(15-24)5-7-19)14-22(25-23(20)28)27-12-10-26(3)11-13-27/h4-9,14,17H,10-13,16H2,1-3H3.
What are the key properties of 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 437.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 127046817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).