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

C26H27ClFN7O — CID 163375809

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375809) has the molecular formula C26H27ClFN7O and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375809
• Molecular Formula: C26H27ClFN7O
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1cc(C)c(-c2cc3c(NC4CCC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C26H27ClFN7O/c1-14-7-24(36-2)31-11-19(14)15-8-23-25(33-18-5-4-17(29)10-18)20(12-32-35(23)13-15)26(30)34-22-9-16(28)3-6-21(22)27/h3,6-9,11-13,17-18,33H,4-5,10,29H2,1-2H3,(H2,30,34)
• InChIKey: HOAYXMBPORILFE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 115.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375809) is 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1cc(C)c(-c2cc3c(NC4CCC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

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

The InChIKey is HOAYXMBPORILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O/c1-14-7-24(36-2)31-11-19(14)15-8-23-25(33-18-5-4-17(29)10-18)20(12-32-35(23)13-15)26(30)34-22-9-16(28)3-6-21(22)27/h3,6-9,11-13,17-18,33H,4-5,10,29H2,1-2H3,(H2,30,34).

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

4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 508.00 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).