6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C26H26N6O4 — CID 178114893

About 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 178114893) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• PubChem CID: 178114893
• Molecular Formula: C26H26N6O4
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.20
• IUPAC Name: 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C(=O)N5CC(/N=C/C=C\N)C5)c(C)c34)ccc12
• InChI: InChI=1S/C26H26N6O4/c1-15-20(26(34)31-12-17(13-31)29-9-4-8-27)14-32-24(15)21(7-10-30-32)36-18-5-6-19-22(11-18)35-16(2)23(19)25(33)28-3/h4-11,14,17H,12-13,27H2,1-3H3,(H,28,33)/b8-4-,29-9+
• InChIKey: RWJZNZCJYUIRTO-JKGRCUESSA-N
• XLogP: 3.22
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 178114893) is 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C(=O)N5CC(/N=C/C=C\N)C5)c(C)c34)ccc12.

What is the InChIKey of 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

The InChIKey is RWJZNZCJYUIRTO-JKGRCUESSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-15-20(26(34)31-12-17(13-31)29-9-4-8-27)14-32-24(15)21(7-10-30-32)36-18-5-6-19-22(11-18)35-16(2)23(19)25(33)28-3/h4-11,14,17H,12-13,27H2,1-3H3,(H,28,33)/b8-4-,29-9+.

What are the key properties of 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?

6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178114893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).