N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C26H31BrF3N7O3 — CID 15979038

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 15979038) has the molecular formula C26H31BrF3N7O3 and a molecular weight of 626.48 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 15979038
• Molecular Formula: C26H31BrF3N7O3
• Molecular Weight: 626.48 g/mol
• Exact Mass: 625.16
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(Cc2ccc(C(=O)NN(CC3CCCC3)c3nc(C#N)ncc3Br)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30BrN7O.C2HF3O2/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23;3-2(4,5)1(6)7/h6-9,15,18H,2-5,10-13,16-17H2,1H3,(H,29,33);(H,6,7)
• InChIKey: QGAQDZVCGDMYOV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.48
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 15979038) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CN1CCN(Cc2ccc(C(=O)NN(CC3CCCC3)c3nc(C#N)ncc3Br)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is QGAQDZVCGDMYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O.C2HF3O2/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23;3-2(4,5)1(6)7/h6-9,15,18H,2-5,10-13,16-17H2,1H3,(H,29,33);(H,6,7).

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 626.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 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'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15979038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).