N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide

C30H41BrN8O — CID 24985026

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide (PubChem CID 24985026) has the molecular formula C30H41BrN8O and a molecular weight of 609.62 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
• PubChem CID: 24985026
• Molecular Formula: C30H41BrN8O
• Molecular Weight: 609.62 g/mol
• Exact Mass: 608.26
• IUPAC Name: N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
• SMILES: CN1CCCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)cc3)CC2)C1
• InChI: InChI=1S/C30H41BrN8O/c1-36-13-5-6-24(20-36)22-38-16-14-37(15-17-38)21-23-9-11-25(12-10-23)30(40)35-39(26-7-3-2-4-8-26)29-27(31)19-33-28(18-32)34-29/h9-12,19,24,26H,2-8,13-17,20-22H2,1H3,(H,35,40)
• InChIKey: GNFQGQRECVVRIL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 91.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	4.05
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'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide (CID 24985026) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide.

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

The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide is CN1CCCC(CN2CCN(Cc3ccc(C(=O)NN(c4nc(C#N)ncc4Br)C4CCCCC4)cc3)CC2)C1.

What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide?

The InChIKey is GNFQGQRECVVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN8O/c1-36-13-5-6-24(20-36)22-38-16-14-37(15-17-38)21-23-9-11-25(12-10-23)30(40)35-39(26-7-3-2-4-8-26)29-27(31)19-33-28(18-32)34-29/h9-12,19,24,26H,2-8,13-17,20-22H2,1H3,(H,35,40).

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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide has a molecular weight of 609.62 g/mol, XLogP of 4.05, 8 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'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 24985026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).