4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H36N8O — CID 167079351

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

4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079351) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079351
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1NC1CCC(C)(N)C1(C)C
• InChI: InChI=1S/C28H36N8O/c1-6-17-11-20(37)7-8-22(17)33-26(29)21-14-32-36-16-18(19-13-31-35(5)15-19)12-23(36)25(21)34-24-9-10-28(4,30)27(24,2)3/h7-8,11-16,24,34,37H,6,9-10,30H2,1-5H3,(H2,29,33)
• InChIKey: QBCMVEMFOWSUMP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079351) is 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1NC1CCC(C)(N)C1(C)C.

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

The InChIKey is QBCMVEMFOWSUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O/c1-6-17-11-20(37)7-8-22(17)33-26(29)21-14-32-36-16-18(19-13-31-35(5)15-19)12-23(36)25(21)34-24-9-10-28(4,30)27(24,2)3/h7-8,11-16,24,34,37H,6,9-10,30H2,1-5H3,(H2,29,33).

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

4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 500.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).