4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H34N6O2 — CID 163375552

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

4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375552) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375552
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC1CCCCC1
• InChI: InChI=1S/C29H34N6O2/c1-4-19-13-22(36)10-11-25(19)34-29(30)24-16-32-35-17-20(23-15-31-27(37-3)12-18(23)2)14-26(35)28(24)33-21-8-6-5-7-9-21/h10-17,21,33,36H,4-9H2,1-3H3,(H2,30,34)
• InChIKey: GTXBIUZBYHDZTO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.76
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-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375552) is 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC1CCCCC1.

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

The InChIKey is GTXBIUZBYHDZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-4-19-13-22(36)10-11-25(19)34-29(30)24-16-32-35-17-20(23-15-31-27(37-3)12-18(23)2)14-26(35)28(24)33-21-8-6-5-7-9-21/h10-17,21,33,36H,4-9H2,1-3H3,(H2,30,34).

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

4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 498.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).