3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide

C23H22ClFN6O4S — CID 166626705

About 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide

3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide (PubChem CID 166626705) has the molecular formula C23H22ClFN6O4S and a molecular weight of 532.99 g/mol. Its IUPAC name is 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
• PubChem CID: 166626705
• Molecular Formula: C23H22ClFN6O4S
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.11
• IUPAC Name: 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCC(=O)N(C)C)c12
• InChI: InChI=1S/C23H22ClFN6O4S/c1-13-20-22(29-28-13)26-21(27-23(20)35-11-10-19(32)31(2)3)14-4-7-16(8-5-14)30-36(33,34)18-12-15(24)6-9-17(18)25/h4-9,12,30H,10-11H2,1-3H3,(H,26,27,28,29)
• InChIKey: NVQOIJZVHOKFNE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide (CID 166626705) is 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCC(=O)N(C)C)c12.

What is the InChIKey of 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide?

The InChIKey is NVQOIJZVHOKFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4S/c1-13-20-22(29-28-13)26-21(27-23(20)35-11-10-19(32)31(2)3)14-4-7-16(8-5-14)30-36(33,34)18-12-15(24)6-9-17(18)25/h4-9,12,30H,10-11H2,1-3H3,(H,26,27,28,29).

What are the key properties of 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide?

3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide has a molecular weight of 532.99 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 166626705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).