N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C26H25N9OS — CID 59233253

About N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233253) has the molecular formula C26H25N9OS and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 59233253
• Molecular Formula: C26H25N9OS
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1cn2nc(Sc3nnc4ccc(-c5ccc(N6CCNCC6)cc5)cn34)ccc2n1)C1CC1
• InChI: InChI=1S/C26H25N9OS/c36-25(18-1-2-18)29-21-16-35-22(28-21)9-10-24(32-35)37-26-31-30-23-8-5-19(15-34(23)26)17-3-6-20(7-4-17)33-13-11-27-12-14-33/h3-10,15-16,18,27H,1-2,11-14H2,(H,29,36)
• InChIKey: JSYCKDWPBGUREG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233253) is N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is O=C(Nc1cn2nc(Sc3nnc4ccc(-c5ccc(N6CCNCC6)cc5)cn34)ccc2n1)C1CC1.

What is the InChIKey of N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

The InChIKey is JSYCKDWPBGUREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9OS/c36-25(18-1-2-18)29-21-16-35-22(28-21)9-10-24(32-35)37-26-31-30-23-8-5-19(15-34(23)26)17-3-6-20(7-4-17)33-13-11-27-12-14-33/h3-10,15-16,18,27H,1-2,11-14H2,(H,29,36).

What are the key properties of N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?

N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 511.62 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(4-piperazin-1-ylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).