4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid

C27H30ClN7O4 — CID 175739631

About 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid (PubChem CID 175739631) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
• PubChem CID: 175739631
• Molecular Formula: C27H30ClN7O4
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
• SMILES: COc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cn1.O=CO
• InChI: InChI=1S/C26H28ClN7O2.CH2O2/c1-36-24-9-2-15(12-30-24)16-10-23-25(32-18-5-3-17(28)4-6-18)20(13-31-34(23)14-16)26(29)33-22-8-7-19(35)11-21(22)27;2-1-3/h2,7-14,17-18,32,35H,3-6,28H2,1H3,(H2,29,33);1H,(H,2,3)
• InChIKey: DDPCLPQVYITUNP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 173.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid (CID 175739631) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid.

What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid is COc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cn1.O=CO.

What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The InChIKey is DDPCLPQVYITUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2.CH2O2/c1-36-24-9-2-15(12-30-24)16-10-23-25(32-18-5-3-17(28)4-6-18)20(13-31-34(23)14-16)26(29)33-22-8-7-19(35)11-21(22)27;2-1-3/h2,7-14,17-18,32,35H,3-6,28H2,1H3,(H2,29,33);1H,(H,2,3).

What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid has a molecular weight of 552.04 g/mol, XLogP of 4.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid is sourced from PubChem (CID 175739631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).