1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione

C28H28BrN7O3 — CID 59688967

About 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 59688967) has the molecular formula C28H28BrN7O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 59688967
• Molecular Formula: C28H28BrN7O3
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.14
• IUPAC Name: 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione
• SMILES: Cc1ccc(-c2ccccc2OCCN2C(=O)CCC2=O)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C28H28BrN7O3/c1-18-6-7-19(20-4-2-3-5-22(20)39-15-14-36-23(37)8-9-24(36)38)16-21(18)34-10-12-35(13-11-34)28-25-26(29)32-33-27(25)30-17-31-28/h2-7,16-17H,8-15H2,1H3,(H,30,31,32,33)
• InChIKey: VEUAGFBTUOWMGS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione (CID 59688967) is 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione is Cc1ccc(-c2ccccc2OCCN2C(=O)CCC2=O)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

The InChIKey is VEUAGFBTUOWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN7O3/c1-18-6-7-19(20-4-2-3-5-22(20)39-15-14-36-23(37)8-9-24(36)38)16-21(18)34-10-12-35(13-11-34)28-25-26(29)32-33-27(25)30-17-31-28/h2-7,16-17H,8-15H2,1H3,(H,30,31,32,33).

What are the key properties of 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione?

1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 590.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methylphenyl]phenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 59688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).