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

C25H25ClFN7O — CID 163374850

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

4-[(3-aminocyclobutyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374850) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-[(3-aminocyclobutyl)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-aminocyclobutyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374850
• Molecular Formula: C25H25ClFN7O
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.18
• IUPAC Name: 4-[(3-aminocyclobutyl)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(NC4CC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C25H25ClFN7O/c1-13-5-23(35-2)30-10-18(13)14-6-22-24(32-17-8-16(28)9-17)19(11-31-34(22)12-14)25(29)33-21-7-15(27)3-4-20(21)26/h3-7,10-12,16-17,32H,8-9,28H2,1-2H3,(H2,29,33)
• InChIKey: BGUCTOQABBBVRJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 115.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.44
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-aminocyclobutyl)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-aminocyclobutyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374850) is 4-[(3-aminocyclobutyl)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-aminocyclobutyl)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-aminocyclobutyl)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(NC4CC(N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

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

The InChIKey is BGUCTOQABBBVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c1-13-5-23(35-2)30-10-18(13)14-6-22-24(32-17-8-16(28)9-17)19(11-31-34(22)12-14)25(29)33-21-7-15(27)3-4-20(21)26/h3-7,10-12,16-17,32H,8-9,28H2,1-2H3,(H2,29,33).

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

4-[(3-aminocyclobutyl)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 493.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminocyclobutyl)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 163374850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).