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

C32H31F3N8O — CID 144888969

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

N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 144888969) has the molecular formula C32H31F3N8O and a molecular weight of 600.65 g/mol. Its IUPAC name is N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
• PubChem CID: 144888969
• Molecular Formula: C32H31F3N8O
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.26
• IUPAC Name: N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
• SMILES: CNC1=CC(C#Cc2cnc3ccc(-c4cccnc4)nn23)CC=N1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H16N6.C13H15F3N2O/c1-20-18-11-14(8-10-22-18)4-5-16-13-23-19-7-6-17(24-25(16)19)15-3-2-9-21-12-15;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h2-3,6-7,9-14,20H,8H2,1H3;1-2,7,9,17H,3-6,8H2
• InChIKey: MGBZTYORPAOUDN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?

The IUPAC name of N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (CID 144888969) is N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.

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

The canonical SMILES for N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is CNC1=CC(C#Cc2cnc3ccc(-c4cccnc4)nn23)CC=N1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.

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

The InChIKey is MGBZTYORPAOUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6.C13H15F3N2O/c1-20-18-11-14(8-10-22-18)4-5-16-13-23-19-7-6-17(24-25(16)19)15-3-2-9-21-12-15;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h2-3,6-7,9-14,20H,8H2,1H3;1-2,7,9,17H,3-6,8H2.

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

N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 600.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 144888969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).