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

C30H36ClFN8O2 — CID 163374906

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide (PubChem CID 163374906) has the molecular formula C30H36ClFN8O2 and a molecular weight of 595.12 g/mol. Its IUPAC name is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide.

Molecular Properties

• Compound Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide
• PubChem CID: 163374906
• Molecular Formula: C30H36ClFN8O2
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide
• SMILES: COCCNc1ccc(-c2cc3c(NC4CCC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.NC=O
• InChI: InChI=1S/C29H33ClFN7O.CH3NO/c1-17-11-21(34-9-10-39-2)6-7-23(17)18-12-27-28(36-22-5-4-20(32)14-22)24(15-35-38(27)16-18)29(33)37-26-13-19(31)3-8-25(26)30;2-1-3/h3,6-8,11-13,15-16,20,22,34,36H,4-5,9-10,14,32H2,1-2H3,(H2,33,37);1H,(H2,2,3)
• InChIKey: AVIQYUSIILAABO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 158.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide?

The IUPAC name of 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide (CID 163374906) is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide.

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

The canonical SMILES for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide is COCCNc1ccc(-c2cc3c(NC4CCC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.NC=O.

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

The InChIKey is AVIQYUSIILAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O.CH3NO/c1-17-11-21(34-9-10-39-2)6-7-23(17)18-12-27-28(36-22-5-4-20(32)14-22)24(15-35-38(27)16-18)29(33)37-26-13-19(31)3-8-25(26)30;2-1-3/h3,6-8,11-13,15-16,20,22,34,36H,4-5,9-10,14,32H2,1-2H3,(H2,33,37);1H,(H2,2,3).

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide has a molecular weight of 595.12 g/mol, XLogP of 4.59, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(2-methoxyethylamino)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide;formamide is sourced from PubChem (CID 163374906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).