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

C21H18N8O2S — CID 155599664

IUPAC4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
SMILESN#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H18N8O2S/c22-10-13-1-5-24-19(7-13)32(30,31)29-15-8-14(9-15)28-20-16-2-6-25-21(16)26-11-17(20)18-3-4-23-12-27-18/h1-7,11-12,14-15,29H,8-9H2,(H2,25,26,28)
InChIKeyNEFDBJICOOTWBR-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.21
Rot. Bonds6

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

4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide (PubChem CID 155599664) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
PubChem CID155599664
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
SMILESN#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H18N8O2S/c22-10-13-1-5-24-19(7-13)32(30,31)29-15-8-14(9-15)28-20-16-2-6-25-21(16)26-11-17(20)18-3-4-23-12-27-18/h1-7,11-12,14-15,29H,8-9H2,(H2,25,26,28)
InChIKeyNEFDBJICOOTWBR-UHFFFAOYSA-N
XLogP2.21
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide?
The IUPAC name of 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide (CID 155599664) is 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide?
The canonical SMILES for 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide is N#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1.
What is the InChIKey of 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide?
The InChIKey is NEFDBJICOOTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c22-10-13-1-5-24-19(7-13)32(30,31)29-15-8-14(9-15)28-20-16-2-6-25-21(16)26-11-17(20)18-3-4-23-12-27-18/h1-7,11-12,14-15,29H,8-9H2,(H2,25,26,28).
What are the key properties of 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide?
4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide has a molecular weight of 446.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide is sourced from PubChem (CID 155599664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).