N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C32H40BrF3N8O4 — CID 68538385

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 68538385) has the molecular formula C32H40BrF3N8O4 and a molecular weight of 737.62 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 68538385
• Molecular Formula: C32H40BrF3N8O4
• Molecular Weight: 737.62 g/mol
• Exact Mass: 736.23
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(C(=O)C2CCN(Cc3cccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)c3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H39BrN8O2.C2HF3O2/c1-36-14-16-38(17-15-36)30(41)23-10-12-37(13-11-23)21-22-6-5-7-24(18-22)29(40)35-39(25-8-3-2-4-9-25)28-26(31)20-33-27(19-32)34-28;3-2(4,5)1(6)7/h5-7,18,20,23,25H,2-4,8-17,21H2,1H3,(H,35,40);(H,6,7)
• InChIKey: RCNXCCZRNFMCRT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 146.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 68538385) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)C2CCN(Cc3cccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)c3)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is RCNXCCZRNFMCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN8O2.C2HF3O2/c1-36-14-16-38(17-15-36)30(41)23-10-12-37(13-11-23)21-22-6-5-7-24(18-22)29(40)35-39(25-8-3-2-4-9-25)28-26(31)20-33-27(19-32)34-28;3-2(4,5)1(6)7/h5-7,18,20,23,25H,2-4,8-17,21H2,1H3,(H,35,40);(H,6,7).

What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 737.62 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68538385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).