3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride

C24H33BrCl2N8O — CID 69245294

About 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride

3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride (PubChem CID 69245294) has the molecular formula C24H33BrCl2N8O and a molecular weight of 600.39 g/mol. Its IUPAC name is 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
• PubChem CID: 69245294
• Molecular Formula: C24H33BrCl2N8O
• Molecular Weight: 600.39 g/mol
• Exact Mass: 598.13
• IUPAC Name: 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
• SMILES: Cc1c(OCCCN2CCN(C)CC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.Cl
• InChI: InChI=1S/C24H32BrClN8O.ClH/c1-17-19(14-18(26)15-20(17)35-13-3-4-32-7-5-31(2)6-8-32)33-9-11-34(12-10-33)24-21-22(25)29-30-23(21)27-16-28-24;/h14-16H,3-13H2,1-2H3,(H,27,28,29,30);1H
• InChIKey: LTPIFSNYAGAFQP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 76.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.39
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?

The IUPAC name of 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride (CID 69245294) is 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride.

What is the SMILES notation for 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?

The canonical SMILES for 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride is Cc1c(OCCCN2CCN(C)CC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.Cl.

What is the InChIKey of 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?

The InChIKey is LTPIFSNYAGAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrClN8O.ClH/c1-17-19(14-18(26)15-20(17)35-13-3-4-32-7-5-31(2)6-8-32)33-9-11-34(12-10-33)24-21-22(25)29-30-23(21)27-16-28-24;/h14-16H,3-13H2,1-2H3,(H,27,28,29,30);1H.

What are the key properties of 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?

3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride has a molecular weight of 600.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride is sourced from PubChem (CID 69245294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).