(4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate

C30H32FN7O4 — CID 59624324

About (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate

(4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (PubChem CID 59624324) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 59624324
• Molecular Formula: C30H32FN7O4
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.25
• IUPAC Name: (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• SMILES: COc1ccc(OC(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccncc5F)n4n3)CC2)cc1
• InChI: InChI=1S/C30H32FN7O4/c1-41-21-8-10-22(11-9-21)42-28(39)14-18-2-4-20(5-3-18)35-27-15-25(34-19-6-7-19)29-33-17-26(38(29)37-27)30(40)36-24-12-13-32-16-23(24)31/h8-13,15-20,34H,2-7,14H2,1H3,(H,35,37)(H,32,36,40)
• InChIKey: BEOIZIBILAAHCI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 131.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The IUPAC name of (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (CID 59624324) is (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate.

What is the SMILES notation for (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The canonical SMILES for (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate is COc1ccc(OC(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccncc5F)n4n3)CC2)cc1.

What is the InChIKey of (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The InChIKey is BEOIZIBILAAHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-41-21-8-10-22(11-9-21)42-28(39)14-18-2-4-20(5-3-18)35-27-15-25(34-19-6-7-19)29-33-17-26(38(29)37-27)30(40)36-24-12-13-32-16-23(24)31/h8-13,15-20,34H,2-7,14H2,1H3,(H,35,37)(H,32,36,40).

What are the key properties of (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

(4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 573.63 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 59624324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).