3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide

C34H35N7O2 — CID 90306093

About 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide

3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide (PubChem CID 90306093) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide.

Molecular Properties

• Compound Name: 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide
• PubChem CID: 90306093
• Molecular Formula: C34H35N7O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.29
• IUPAC Name: 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide
• SMILES: CC(=O)c1ccc2nnc(C#Cc3cc(C#N)cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(C)(C)C)c4)c3)n2c1
• InChI: InChI=1S/C34H35N7O2/c1-23(42)26-8-11-32-38-37-31(41(32)22-26)10-6-24-16-25(20-35)18-28(17-24)33(43)36-29-9-7-27(30(19-29)34(2,3)4)21-40-14-12-39(5)13-15-40/h7-9,11,16-19,22H,12-15,21H2,1-5H3,(H,36,43)
• InChIKey: CDNJMFSSOFZKJA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 106.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide?

The IUPAC name of 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide (CID 90306093) is 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide.

What is the SMILES notation for 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide?

The canonical SMILES for 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide is CC(=O)c1ccc2nnc(C#Cc3cc(C#N)cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(C)(C)C)c4)c3)n2c1.

What is the InChIKey of 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide?

The InChIKey is CDNJMFSSOFZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-23(42)26-8-11-32-38-37-31(41(32)22-26)10-6-24-16-25(20-35)18-28(17-24)33(43)36-29-9-7-27(30(19-29)34(2,3)4)21-40-14-12-39(5)13-15-40/h7-9,11,16-19,22H,12-15,21H2,1-5H3,(H,36,43).

What are the key properties of 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide?

3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide has a molecular weight of 573.70 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide is sourced from PubChem (CID 90306093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).