N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide

C28H41ClN8O — CID 143419501

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide (PubChem CID 143419501) has the molecular formula C28H41ClN8O and a molecular weight of 541.14 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide
• PubChem CID: 143419501
• Molecular Formula: C28H41ClN8O
• Molecular Weight: 541.14 g/mol
• Exact Mass: 540.31
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide
• SMILES: CCN(CC)CCCN1CCN(Cc2cccc(C(=O)N(CC(C)C)Nc3nc(C#N)ncc3Cl)c2)CC1
• InChI: InChI=1S/C28H41ClN8O/c1-5-34(6-2)11-8-12-35-13-15-36(16-14-35)21-23-9-7-10-24(17-23)28(38)37(20-22(3)4)33-27-25(29)19-31-26(18-30)32-27/h7,9-10,17,19,22H,5-6,8,11-16,20-21H2,1-4H3,(H,31,32,33)
• InChIKey: RWNWJUFRYMQSIH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 91.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.14
LogP ≤ 5	3.98
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-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide (CID 143419501) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide is CCN(CC)CCCN1CCN(Cc2cccc(C(=O)N(CC(C)C)Nc3nc(C#N)ncc3Cl)c2)CC1.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide?

The InChIKey is RWNWJUFRYMQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN8O/c1-5-34(6-2)11-8-12-35-13-15-36(16-14-35)21-23-9-7-10-24(17-23)28(38)37(20-22(3)4)33-27-25(29)19-31-26(18-30)32-27/h7,9-10,17,19,22H,5-6,8,11-16,20-21H2,1-4H3,(H,31,32,33).

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide has a molecular weight of 541.14 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-3-[[4-[3-(diethylamino)propyl]piperazin-1-yl]methyl]-N-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).