4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H33ClFN7O — CID 163374978

About 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374978) has the molecular formula C29H33ClFN7O and a molecular weight of 550.08 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374978
• Molecular Formula: C29H33ClFN7O
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.24
• IUPAC Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CC(C)(CO)c1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C29H33ClFN7O/c1-29(2,16-39)26-10-3-17(13-34-26)18-11-25-27(36-21-7-5-20(32)6-8-21)22(14-35-38(25)15-18)28(33)37-24-12-19(31)4-9-23(24)30/h3-4,9-15,20-21,36,39H,5-8,16,32H2,1-2H3,(H2,33,37)
• InChIKey: BSAXJXPJTZQOKT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 126.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
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-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374978) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC(C)(CO)c1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

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

The InChIKey is BSAXJXPJTZQOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O/c1-29(2,16-39)26-10-3-17(13-34-26)18-11-25-27(36-21-7-5-20(32)6-8-21)22(14-35-38(25)15-18)28(33)37-24-12-19(31)4-9-23(24)30/h3-4,9-15,20-21,36,39H,5-8,16,32H2,1-2H3,(H2,33,37).

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

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 550.08 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).