N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde

C28H28F3N7O — CID 144888868

About N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde

N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 144888868) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
• PubChem CID: 144888868
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
• SMILES: CNc1cc(C#Cc2cnc3ccc(C)nn23)ccn1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C15H13N5.C13H15F3N2O/c1-11-3-6-15-18-10-13(20(15)19-11)5-4-12-7-8-17-14(9-12)16-2;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h3,6-10H,1-2H3,(H,16,17);1-2,7,9,17H,3-6,8H2
• InChIKey: KRAHJFXGRHKAGO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.80
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 N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?

The IUPAC name of N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (CID 144888868) is N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.

What is the SMILES notation for N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?

The canonical SMILES for N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is CNc1cc(C#Cc2cnc3ccc(C)nn23)ccn1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.

What is the InChIKey of N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?

The InChIKey is KRAHJFXGRHKAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5.C13H15F3N2O/c1-11-3-6-15-18-10-13(20(15)19-11)5-4-12-7-8-17-14(9-12)16-2;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h3,6-10H,1-2H3,(H,16,17);1-2,7,9,17H,3-6,8H2.

What are the key properties of N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?

N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 535.57 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 144888868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).