5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

C25H26ClFN6O3S — CID 86268371

IUPAC5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCCN1CCCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)C1
InChIInChI=1S/C25H26ClFN6O3S/c1-3-33-12-4-5-19(14-33)36-25-22-15(2)30-31-24(22)28-23(29-25)16-6-9-18(10-7-16)32-37(34,35)21-13-17(26)8-11-20(21)27/h6-11,13,19,32H,3-5,12,14H2,1-2H3,(H,28,29,30,31)
InChIKeyWAMFAYLRGUNDRI-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.78
Rot. Bonds7

About 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 86268371) has the molecular formula C25H26ClFN6O3S and a molecular weight of 545.04 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID86268371
Molecular FormulaC25H26ClFN6O3S
Molecular Weight545.04 g/mol
Exact Mass544.15
IUPAC Name5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCCN1CCCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)C1
InChIInChI=1S/C25H26ClFN6O3S/c1-3-33-12-4-5-19(14-33)36-25-22-15(2)30-31-24(22)28-23(29-25)16-6-9-18(10-7-16)32-37(34,35)21-13-17(26)8-11-20(21)27/h6-11,13,19,32H,3-5,12,14H2,1-2H3,(H,28,29,30,31)
InChIKeyWAMFAYLRGUNDRI-UHFFFAOYSA-N
XLogP4.78
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (CID 86268371) is 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is CCN1CCCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)C1.
What is the InChIKey of 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is WAMFAYLRGUNDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3S/c1-3-33-12-4-5-19(14-33)36-25-22-15(2)30-31-24(22)28-23(29-25)16-6-9-18(10-7-16)32-37(34,35)21-13-17(26)8-11-20(21)27/h6-11,13,19,32H,3-5,12,14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 545.04 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-(1-ethylpiperidin-3-yl)oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 86268371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).