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

C25H26ClFN6O3S — CID 166631991

IUPAC5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12
InChIInChI=1S/C25H26ClFN6O3S/c1-14(2)33-11-16(12-33)13-36-25-22-15(3)30-31-24(22)28-23(29-25)17-4-7-19(8-5-17)32-37(34,35)21-10-18(26)6-9-20(21)27/h4-10,14,16,32H,11-13H2,1-3H3,(H,28,29,30,31)
InChIKeyWTEUPKJOZIACQY-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.64
Rot. Bonds8

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

5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 166631991) has the molecular formula C25H26ClFN6O3S and a molecular weight of 545.04 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-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-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID166631991
Molecular FormulaC25H26ClFN6O3S
Molecular Weight545.04 g/mol
Exact Mass544.15
IUPAC Name5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12
InChIInChI=1S/C25H26ClFN6O3S/c1-14(2)33-11-16(12-33)13-36-25-22-15(3)30-31-24(22)28-23(29-25)17-4-7-19(8-5-17)32-37(34,35)21-10-18(26)6-9-20(21)27/h4-10,14,16,32H,11-13H2,1-3H3,(H,28,29,30,31)
InChIKeyWTEUPKJOZIACQY-UHFFFAOYSA-N
XLogP4.64
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ylazetidin-3-yl)methoxy]-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-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 166631991) is 5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-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-ylazetidin-3-yl)methoxy]-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-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is WTEUPKJOZIACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3S/c1-14(2)33-11-16(12-33)13-36-25-22-15(3)30-31-24(22)28-23(29-25)17-4-7-19(8-5-17)32-37(34,35)21-10-18(26)6-9-20(21)27/h4-10,14,16,32H,11-13H2,1-3H3,(H,28,29,30,31).
What are the key properties of 5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[3-methyl-4-[(1-propan-2-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 545.04 g/mol, XLogP of 4.64, 8 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-ylazetidin-3-yl)methoxy]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166631991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).