4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine

C28H27F3N6O — CID 144888964

About 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine

4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 144888964) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine
• PubChem CID: 144888964
• Molecular Formula: C28H27F3N6O
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine
• SMILES: COc1ccc2ncc(C#Cc3ccnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2c1
• InChI: InChI=1S/C28H27F3N6O/c1-35-11-13-36(14-12-35)18-21-4-5-22(16-25(21)28(29,30)31)34-26-15-20(9-10-32-26)3-6-23-17-33-27-8-7-24(38-2)19-37(23)27/h4-5,7-10,15-17,19H,11-14,18H2,1-2H3,(H,32,34)
• InChIKey: FFWWRQIZMMINCQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 57.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The IUPAC name of 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine (CID 144888964) is 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine.

What is the SMILES notation for 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The canonical SMILES for 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine is COc1ccc2ncc(C#Cc3ccnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)n2c1.

What is the InChIKey of 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

The InChIKey is FFWWRQIZMMINCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-35-11-13-36(14-12-35)18-21-4-5-22(16-25(21)28(29,30)31)34-26-15-20(9-10-32-26)3-6-23-17-33-27-8-7-24(38-2)19-37(23)27/h4-5,7-10,15-17,19H,11-14,18H2,1-2H3,(H,32,34).

What are the key properties of 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine?

4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 520.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 144888964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).