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

C28H29ClN8O — CID 143419529

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

N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419529) has the molecular formula C28H29ClN8O and a molecular weight of 529.05 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
• PubChem CID: 143419529
• Molecular Formula: C28H29ClN8O
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.22
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
• SMILES: CC(C)CN(NC(=O)c1ccc(CN2CCN(c3ccc(C#N)cc3)CC2)cc1)c1nc(C#N)ncc1Cl
• InChI: InChI=1S/C28H29ClN8O/c1-20(2)18-37(27-25(29)17-32-26(16-31)33-27)34-28(38)23-7-3-22(4-8-23)19-35-11-13-36(14-12-35)24-9-5-21(15-30)6-10-24/h3-10,17,20H,11-14,18-19H2,1-2H3,(H,34,38)
• InChIKey: SBAMWVGHXYWWTG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	4.00
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)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide (CID 143419529) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide.

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

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(CN2CCN(c3ccc(C#N)cc3)CC2)cc1)c1nc(C#N)ncc1Cl.

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

The InChIKey is SBAMWVGHXYWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O/c1-20(2)18-37(27-25(29)17-32-26(16-31)33-27)34-28(38)23-7-3-22(4-8-23)19-35-11-13-36(14-12-35)24-9-5-21(15-30)6-10-24/h3-10,17,20H,11-14,18-19H2,1-2H3,(H,34,38).

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

N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 529.05 g/mol, XLogP of 4.00, 8 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)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).