4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid

C29H28F3N7O3 — CID 162155775

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid (PubChem CID 162155775) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid
• PubChem CID: 162155775
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5nccn5c4)ccn3)cc2C(F)(F)F)CC1.O=CO
• InChI: InChI=1S/C28H26F3N7O.CH2O2/c1-2-36-11-13-37(14-12-36)19-23-6-5-22(16-24(23)28(29,30)31)26(39)35-25-15-20(7-8-32-25)3-4-21-17-34-27-33-9-10-38(27)18-21;2-1-3/h5-10,15-18H,2,11-14,19H2,1H3,(H,32,35,39);1H,(H,2,3)
• InChIKey: ZLUNQRZELHKVQA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid (CID 162155775) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid is CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5nccn5c4)ccn3)cc2C(F)(F)F)CC1.O=CO.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid?

The InChIKey is ZLUNQRZELHKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O.CH2O2/c1-2-36-11-13-37(14-12-36)19-23-6-5-22(16-24(23)28(29,30)31)26(39)35-25-15-20(7-8-32-25)3-4-21-17-34-27-33-9-10-38(27)18-21;2-1-3/h5-10,15-18H,2,11-14,19H2,1H3,(H,32,35,39);1H,(H,2,3).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid has a molecular weight of 579.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(2-imidazo[1,2-a]pyrimidin-6-ylethynyl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;formic acid is sourced from PubChem (CID 162155775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).