5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C26H28ClFN6O4S — CID 86268173

IUPAC5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCOCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)CC1
InChIInChI=1S/C26H28ClFN6O4S/c1-16-23-25(32-31-16)29-24(30-26(23)38-20-9-11-34(12-10-20)13-14-37-2)17-3-6-19(7-4-17)33-39(35,36)22-15-18(27)5-8-21(22)28/h3-8,15,20,33H,9-14H2,1-2H3,(H,29,30,31,32)
InChIKeyVUQGZQADBBNITL-UHFFFAOYSA-N
MW575.07 g/mol
LogP4.41
Rot. Bonds9

About 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 86268173) has the molecular formula C26H28ClFN6O4S and a molecular weight of 575.07 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID86268173
Molecular FormulaC26H28ClFN6O4S
Molecular Weight575.07 g/mol
Exact Mass574.16
IUPAC Name5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCOCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)CC1
InChIInChI=1S/C26H28ClFN6O4S/c1-16-23-25(32-31-16)29-24(30-26(23)38-20-9-11-34(12-10-20)13-14-37-2)17-3-6-19(7-4-17)33-39(35,36)22-15-18(27)5-8-21(22)28/h3-8,15,20,33H,9-14H2,1-2H3,(H,29,30,31,32)
InChIKeyVUQGZQADBBNITL-UHFFFAOYSA-N
XLogP4.41
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.07
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 86268173) is 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is COCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)CC1.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is VUQGZQADBBNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O4S/c1-16-23-25(32-31-16)29-24(30-26(23)38-20-9-11-34(12-10-20)13-14-37-2)17-3-6-19(7-4-17)33-39(35,36)22-15-18(27)5-8-21(22)28/h3-8,15,20,33H,9-14H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 575.07 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86268173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).