4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine

C29H34BrN7O2 — CID 59688973

About 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine

4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine (PubChem CID 59688973) has the molecular formula C29H34BrN7O2 and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine
• PubChem CID: 59688973
• Molecular Formula: C29H34BrN7O2
• Molecular Weight: 592.54 g/mol
• Exact Mass: 591.20
• IUPAC Name: 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine
• SMILES: Cc1ccc(-c2ccccc2OCCCN2CCOCC2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C29H34BrN7O2/c1-21-7-8-22(23-5-2-3-6-25(23)39-16-4-9-35-14-17-38-18-15-35)19-24(21)36-10-12-37(13-11-36)29-26-27(30)33-34-28(26)31-20-32-29/h2-3,5-8,19-20H,4,9-18H2,1H3,(H,31,32,33,34)
• InChIKey: MFCRUXWKACGBRB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 82.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	4.52
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 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?

The IUPAC name of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine (CID 59688973) is 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine.

What is the SMILES notation for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?

The canonical SMILES for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine is Cc1ccc(-c2ccccc2OCCCN2CCOCC2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?

The InChIKey is MFCRUXWKACGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN7O2/c1-21-7-8-22(23-5-2-3-6-25(23)39-16-4-9-35-14-17-38-18-15-35)19-24(21)36-10-12-37(13-11-36)29-26-27(30)33-34-28(26)31-20-32-29/h2-3,5-8,19-20H,4,9-18H2,1H3,(H,31,32,33,34).

What are the key properties of 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine?

4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine has a molecular weight of 592.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]propyl]morpholine is sourced from PubChem (CID 59688973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).