N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine

C23H32BrClN8 — CID 11519447

About N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 11519447) has the molecular formula C23H32BrClN8 and a molecular weight of 535.92 g/mol. Its IUPAC name is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine
• PubChem CID: 11519447
• Molecular Formula: C23H32BrClN8
• Molecular Weight: 535.92 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine
• SMILES: CCN(CC)CCCNc1cc(Cl)cc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1C
• InChI: InChI=1S/C23H32BrClN8/c1-4-31(5-2)8-6-7-26-18-13-17(25)14-19(16(18)3)32-9-11-33(12-10-32)23-20-21(24)29-30-22(20)27-15-28-23/h13-15,26H,4-12H2,1-3H3,(H,27,28,29,30)
• InChIKey: DCAOBGKZTRKVTC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.92
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine?

The IUPAC name of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine (CID 11519447) is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine.

What is the SMILES notation for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine?

The canonical SMILES for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1cc(Cl)cc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1C.

What is the InChIKey of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine?

The InChIKey is DCAOBGKZTRKVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrClN8/c1-4-31(5-2)8-6-7-26-18-13-17(25)14-19(16(18)3)32-9-11-33(12-10-32)23-20-21(24)29-30-22(20)27-15-28-23/h13-15,26H,4-12H2,1-3H3,(H,27,28,29,30).

What are the key properties of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine?

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 535.92 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 11519447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).