N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide

C23H30ClN7O — CID 46914344

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (PubChem CID 46914344) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
• PubChem CID: 46914344
• Molecular Formula: C23H30ClN7O
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.22
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
• SMILES: CC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl
• InChI: InChI=1S/C23H30ClN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32)
• InChIKey: RUJPOSIFGBWMOU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 88.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	2.49
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-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (CID 46914344) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is CC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Cl.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?

The InChIKey is RUJPOSIFGBWMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32).

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide has a molecular weight of 455.99 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is sourced from PubChem (CID 46914344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).