N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide

C23H22ClFN6O4S — CID 166636574

About N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide

N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (PubChem CID 166636574) has the molecular formula C23H22ClFN6O4S and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
• PubChem CID: 166636574
• Molecular Formula: C23H22ClFN6O4S
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3(CN)COC3)c12
• InChI: InChI=1S/C23H22ClFN6O4S/c1-13-19-21(30-29-13)27-20(28-22(19)35-12-23(9-26)10-34-11-23)14-2-5-16(6-3-14)31-36(32,33)18-8-15(24)4-7-17(18)25/h2-8,31H,9-12,26H2,1H3,(H,27,28,29,30)
• InChIKey: JTKXAVLOSJXTNK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (CID 166636574) is N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3(CN)COC3)c12.

What is the InChIKey of N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?

The InChIKey is JTKXAVLOSJXTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4S/c1-13-19-21(30-29-13)27-20(28-22(19)35-12-23(9-26)10-34-11-23)14-2-5-16(6-3-14)31-36(32,33)18-8-15(24)4-7-17(18)25/h2-8,31H,9-12,26H2,1H3,(H,27,28,29,30).

What are the key properties of N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?

N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide has a molecular weight of 532.99 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-(aminomethyl)oxetan-3-yl]methoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 166636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).