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

C26H26ClFN6O — CID 163375043

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375043) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375043
• Molecular Formula: C26H26ClFN6O
• Molecular Weight: 492.99 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: Cc1ccc(O)cc1-c1cc2c(NC3CCC(N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C26H26ClFN6O/c1-14-2-6-19(35)11-20(14)15-8-24-25(32-18-5-4-17(29)10-18)21(12-31-34(24)13-15)26(30)33-23-9-16(28)3-7-22(23)27/h2-3,6-9,11-13,17-18,32,35H,4-5,10,29H2,1H3,(H2,30,33)
• InChIKey: CYQGZIDXEDKPKT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 113.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.99
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
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-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375043) is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1ccc(O)cc1-c1cc2c(NC3CCC(N)C3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

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

The InChIKey is CYQGZIDXEDKPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-14-2-6-19(35)11-20(14)15-8-24-25(32-18-5-4-17(29)10-18)21(12-31-34(24)13-15)26(30)33-23-9-16(28)3-7-22(23)27/h2-3,6-9,11-13,17-18,32,35H,4-5,10,29H2,1H3,(H2,30,33).

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 492.99 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).