2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol

C21H19FN8O2S — CID 90691508

About 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol

2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol (PubChem CID 90691508) has the molecular formula C21H19FN8O2S and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol
• PubChem CID: 90691508
• Molecular Formula: C21H19FN8O2S
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol
• SMILES: OCCNC(O)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1
• InChI: InChI=1S/C21H19FN8O2S/c22-15-3-1-2-13(10-15)14-4-5-18-26-27-21(29(18)11-14)33-19-7-6-17-24-16(12-30(17)28-19)25-20(32)23-8-9-31/h1-7,10-12,20,23,25,31-32H,8-9H2
• InChIKey: NENOPIKWRGYVMJ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 124.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol?

The IUPAC name of 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol (CID 90691508) is 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol.

What is the SMILES notation for 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol?

The canonical SMILES for 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol is OCCNC(O)Nc1cn2nc(Sc3nnc4ccc(-c5cccc(F)c5)cn34)ccc2n1.

What is the InChIKey of 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol?

The InChIKey is NENOPIKWRGYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O2S/c22-15-3-1-2-13(10-15)14-4-5-18-26-27-21(29(18)11-14)33-19-7-6-17-24-16(12-30(17)28-19)25-20(32)23-8-9-31/h1-7,10-12,20,23,25,31-32H,8-9H2.

What are the key properties of 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol?

2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol has a molecular weight of 466.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]amino]-hydroxymethyl]amino]ethanol is sourced from PubChem (CID 90691508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).