3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H25BrN6O3 — CID 167741459

About 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167741459) has the molecular formula C23H25BrN6O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167741459
• Molecular Formula: C23H25BrN6O3
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.12
• IUPAC Name: 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN(c4cnc(Br)cn4)C4CCNCC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H25BrN6O3/c24-19-10-27-20(11-26-19)29(15-6-8-25-9-7-15)12-14-2-1-3-16-17(14)13-30(23(16)33)18-4-5-21(31)28-22(18)32/h1-3,10-11,15,18,25H,4-9,12-13H2,(H,28,31,32)
• InChIKey: UFVOYJCCXSIAGW-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167741459) is 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN(c4cnc(Br)cn4)C4CCNCC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UFVOYJCCXSIAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O3/c24-19-10-27-20(11-26-19)29(15-6-8-25-9-7-15)12-14-2-1-3-16-17(14)13-30(23(16)33)18-4-5-21(31)28-22(18)32/h1-3,10-11,15,18,25H,4-9,12-13H2,(H,28,31,32).

What are the key properties of 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 513.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(5-bromopyrazin-2-yl)-piperidin-4-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167741459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).