N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

C23H24BrN7O2 — CID 46914338

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 46914338) has the molecular formula C23H24BrN7O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• PubChem CID: 46914338
• Molecular Formula: C23H24BrN7O2
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.12
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
• SMILES: CN1CCN(Cc2ccc(C(=O)NN(Cc3ccoc3)c3nc(C#N)ncc3Br)cc2)CC1
• InChI: InChI=1S/C23H24BrN7O2/c1-29-7-9-30(10-8-29)14-17-2-4-19(5-3-17)23(32)28-31(15-18-6-11-33-16-18)22-20(24)13-26-21(12-25)27-22/h2-6,11,13,16H,7-10,14-15H2,1H3,(H,28,32)
• InChIKey: GBWDMHUEHQXLEP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	2.80
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)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 46914338) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(Cc3ccoc3)c3nc(C#N)ncc3Br)cc2)CC1.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

The InChIKey is GBWDMHUEHQXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN7O2/c1-29-7-9-30(10-8-29)14-17-2-4-19(5-3-17)23(32)28-31(15-18-6-11-33-16-18)22-20(24)13-26-21(12-25)27-22/h2-6,11,13,16H,7-10,14-15H2,1H3,(H,28,32).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 510.40 g/mol, XLogP of 2.80, 7 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)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 46914338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).