4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H33FN6O — CID 163375186

About 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375186) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375186
• Molecular Formula: C29H33FN6O
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.27
• IUPAC Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1ccc(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)cc3C)cc2c1NC1CCC(N)C1
• InChI: InChI=1S/C29H33FN6O/c1-4-18-5-6-20(30)13-26(18)35-29(32)25-15-33-36-16-19(24-10-9-23(37-3)11-17(24)2)12-27(36)28(25)34-22-8-7-21(31)14-22/h5-6,9-13,15-16,21-22,34H,4,7-8,14,31H2,1-3H3,(H2,32,35)
• InChIKey: LSTUZWMKLAMLHK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375186) is 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1ccc(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)cc3C)cc2c1NC1CCC(N)C1.

What is the InChIKey of 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is LSTUZWMKLAMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-4-18-5-6-20(30)13-26(18)35-29(32)25-15-33-36-16-19(24-10-9-23(37-3)11-17(24)2)12-27(36)28(25)34-22-8-7-21(31)14-22/h5-6,9-13,15-16,21-22,34H,4,7-8,14,31H2,1-3H3,(H2,32,35).

What are the key properties of 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 500.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminocyclopentyl)amino]-N'-(2-ethyl-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).