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

C26H28ClFN6O3S — CID 86268788

IUPAC5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H28ClFN6O3S/c1-15(2)34-12-10-20(11-13-34)37-26-23-16(3)31-32-25(23)29-24(30-26)17-4-7-19(8-5-17)33-38(35,36)22-14-18(27)6-9-21(22)28/h4-9,14-15,20,33H,10-13H2,1-3H3,(H,29,30,31,32)
InChIKeyWLPOJBXKCGXWFV-UHFFFAOYSA-N
MW559.07 g/mol
LogP5.17
Rot. Bonds7

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

5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 86268788) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID86268788
Molecular FormulaC26H28ClFN6O3S
Molecular Weight559.07 g/mol
Exact Mass558.16
IUPAC Name5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H28ClFN6O3S/c1-15(2)34-12-10-20(11-13-34)37-26-23-16(3)31-32-25(23)29-24(30-26)17-4-7-19(8-5-17)33-38(35,36)22-14-18(27)6-9-21(22)28/h4-9,14-15,20,33H,10-13H2,1-3H3,(H,29,30,31,32)
InChIKeyWLPOJBXKCGXWFV-UHFFFAOYSA-N
XLogP5.17
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 86268788) is 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is WLPOJBXKCGXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-15(2)34-12-10-20(11-13-34)37-26-23-16(3)31-32-25(23)29-24(30-26)17-4-7-19(8-5-17)33-38(35,36)22-14-18(27)6-9-21(22)28/h4-9,14-15,20,33H,10-13H2,1-3H3,(H,29,30,31,32).
What are the key properties of 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 559.07 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 86268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).