4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H29N5O2 — CID 163375085

About 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375085) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375085
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(O)cc3)cc2c1NC1CCCC1
• InChI: InChI=1S/C27H29N5O2/c1-2-17-13-22(34)11-12-24(17)31-27(28)23-15-29-32-16-19(18-7-9-21(33)10-8-18)14-25(32)26(23)30-20-5-3-4-6-20/h7-16,20,30,33-34H,2-6H2,1H3,(H2,28,31)
• InChIKey: CQVJBZQDWVWIBO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 108.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.37
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-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375085) is 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(O)cc3)cc2c1NC1CCCC1.

What is the InChIKey of 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is CQVJBZQDWVWIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-17-13-22(34)11-12-24(17)31-27(28)23-15-29-32-16-19(18-7-9-21(33)10-8-18)14-25(32)26(23)30-20-5-3-4-6-20/h7-16,20,30,33-34H,2-6H2,1H3,(H2,28,31).

What are the key properties of 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 455.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(4-hydroxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).