2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C25H22N8O2S — CID 71029754

IUPAC2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCCCNc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N8O2S/c1-2-11-27-25-28-12-8-22(30-25)21-17-32(14-10-26)31-23(21)19-15-18-9-13-33(24(18)29-16-19)36(34,35)20-6-4-3-5-7-20/h3-9,12-13,15-17H,2,11,14H2,1H3,(H,27,28,30)
InChIKeyYLXIJCCJPDRNNA-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.94
Rot. Bonds8

About 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 71029754) has the molecular formula C25H22N8O2S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID71029754
Molecular FormulaC25H22N8O2S
Molecular Weight498.57 g/mol
Exact Mass498.16
IUPAC Name2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCCCNc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C25H22N8O2S/c1-2-11-27-25-28-12-8-22(30-25)21-17-32(14-10-26)31-23(21)19-15-18-9-13-33(24(18)29-16-19)36(34,35)20-6-4-3-5-7-20/h3-9,12-13,15-17H,2,11,14H2,1H3,(H,27,28,30)
InChIKeyYLXIJCCJPDRNNA-UHFFFAOYSA-N
XLogP3.94
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 71029754) is 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is CCCNc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is YLXIJCCJPDRNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S/c1-2-11-27-25-28-12-8-22(30-25)21-17-32(14-10-26)31-23(21)19-15-18-9-13-33(24(18)29-16-19)36(34,35)20-6-4-3-5-7-20/h3-9,12-13,15-17H,2,11,14H2,1H3,(H,27,28,30).
What are the key properties of 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 498.57 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-(propylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 71029754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).