N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide

C23H28BrN7O2 — CID 24985370

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide (PubChem CID 24985370) has the molecular formula C23H28BrN7O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
• PubChem CID: 24985370
• Molecular Formula: C23H28BrN7O2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.15
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
• SMILES: CN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCOCC3)cc2)CC1
• InChI: InChI=1S/C23H28BrN7O2/c1-29-8-10-30(11-9-29)16-17-2-4-18(5-3-17)23(32)28-31(19-6-12-33-13-7-19)22-20(24)15-26-21(14-25)27-22/h2-5,15,19H,6-13,16H2,1H3,(H,28,32)
• InChIKey: OYUPEYJGGPSRJI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide (CID 24985370) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCOCC3)cc2)CC1.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?

The InChIKey is OYUPEYJGGPSRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN7O2/c1-29-8-10-30(11-9-29)16-17-2-4-18(5-3-17)23(32)28-31(19-6-12-33-13-7-19)22-20(24)15-26-21(14-25)27-22/h2-5,15,19H,6-13,16H2,1H3,(H,28,32).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide has a molecular weight of 514.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide is sourced from PubChem (CID 24985370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).