N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide

C33H42N6O2 — CID 123501699

About N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 123501699) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 123501699
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: C=C(C=C(C=CC)Oc1cc(NCC2CCN(C)CC2)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)CC
• InChI: InChI=1S/C33H42N6O2/c1-6-8-27(17-22(3)7-2)41-31-19-29(34-20-24-13-15-38(5)16-14-24)32-35-21-30(39(32)37-31)25-9-12-28(23(4)18-25)33(40)36-26-10-11-26/h6,8-9,12,17-19,21,24,26,34H,3,7,10-11,13-16,20H2,1-2,4-5H3,(H,36,40)
• InChIKey: IBNLTONDVONMDL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 123501699) is N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide is C=C(C=C(C=CC)Oc1cc(NCC2CCN(C)CC2)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)CC.

What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The InChIKey is IBNLTONDVONMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-6-8-27(17-22(3)7-2)41-31-19-29(34-20-24-13-15-38(5)16-14-24)32-35-21-30(39(32)37-31)25-9-12-28(23(4)18-25)33(40)36-26-10-11-26/h6,8-9,12,17-19,21,24,26,34H,3,7,10-11,13-16,20H2,1-2,4-5H3,(H,36,40).

What are the key properties of N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 554.74 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-methyl-4-[6-(6-methylideneocta-2,4-dien-4-yloxy)-8-[(1-methylpiperidin-4-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 123501699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).