3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C28H28F3N7O — CID 167166553

About 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 167166553) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 167166553
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: [H]/N=C/c1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc1N
• InChI: InChI=1S/C28H28F3N7O/c1-18-3-4-20(13-19(18)5-8-23-16-34-26(33)25(15-32)35-23)27(39)36-22-7-6-21(24(14-22)28(29,30)31)17-38-11-9-37(2)10-12-38/h3-4,6-7,13-16,32H,9-12,17H2,1-2H3,(H2,33,34)(H,36,39)/b32-15+
• InChIKey: RHWCVEITIGDYBO-VWJSQJICSA-N
• XLogP: 3.78
• TPSA: 111.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 167166553) is 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C/c1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc1N.

What is the InChIKey of 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RHWCVEITIGDYBO-VWJSQJICSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-18-3-4-20(13-19(18)5-8-23-16-34-26(33)25(15-32)35-23)27(39)36-22-7-6-21(24(14-22)28(29,30)31)17-38-11-9-37(2)10-12-38/h3-4,6-7,13-16,32H,9-12,17H2,1-2H3,(H2,33,34)(H,36,39)/b32-15+.

What are the key properties of 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 535.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-amino-6-methanimidoylpyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167166553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).