3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide

C23H21N7O2S — CID 155599713

IUPAC3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
SMILESCc1nccc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H21N7O2S/c1-14-25-8-6-21(28-14)20-13-27-23-19(5-7-26-23)22(20)29-16-10-17(11-16)30-33(31,32)18-4-2-3-15(9-18)12-24/h2-9,13,16-17,30H,10-11H2,1H3,(H2,26,27,29)
InChIKeyUAMDNLRDUGOQPK-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.12
Rot. Bonds6

About 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide

3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide (PubChem CID 155599713) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
PubChem CID155599713
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
SMILESCc1nccc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H21N7O2S/c1-14-25-8-6-21(28-14)20-13-27-23-19(5-7-26-23)22(20)29-16-10-17(11-16)30-33(31,32)18-4-2-3-15(9-18)12-24/h2-9,13,16-17,30H,10-11H2,1H3,(H2,26,27,29)
InChIKeyUAMDNLRDUGOQPK-UHFFFAOYSA-N
XLogP3.12
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide (CID 155599713) is 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide is Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The InChIKey is UAMDNLRDUGOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-14-25-8-6-21(28-14)20-13-27-23-19(5-7-26-23)22(20)29-16-10-17(11-16)30-33(31,32)18-4-2-3-15(9-18)12-24/h2-9,13,16-17,30H,10-11H2,1H3,(H2,26,27,29).
What are the key properties of 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide has a molecular weight of 459.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 155599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).