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

C26H28BrN7O — CID 46914194

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide (PubChem CID 46914194) has the molecular formula C26H28BrN7O and a molecular weight of 534.46 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
• PubChem CID: 46914194
• Molecular Formula: C26H28BrN7O
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.15
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
• SMILES: CN1CCN(Cc2ccc(C(=O)NN(CCc3ccccc3)c3nc(C#N)ncc3Br)cc2)CC1
• InChI: InChI=1S/C26H28BrN7O/c1-32-13-15-33(16-14-32)19-21-7-9-22(10-8-21)26(35)31-34(12-11-20-5-3-2-4-6-20)25-23(27)18-29-24(17-28)30-25/h2-10,18H,11-16,19H2,1H3,(H,31,35)
• InChIKey: OYSAUWHOWQAYDO-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 88.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'-(2-phenylethyl)benzohydrazide?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide (CID 46914194) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide.

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

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CCc3ccccc3)c3nc(C#N)ncc3Br)cc2)CC1.

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

The InChIKey is OYSAUWHOWQAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN7O/c1-32-13-15-33(16-14-32)19-21-7-9-22(10-8-21)26(35)31-34(12-11-20-5-3-2-4-6-20)25-23(27)18-29-24(17-28)30-25/h2-10,18H,11-16,19H2,1H3,(H,31,35).

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide has a molecular weight of 534.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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'-(2-phenylethyl)benzohydrazide is sourced from PubChem (CID 46914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).