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

C26H32FN7O3 — CID 59624594

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

propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (PubChem CID 59624594) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

• Compound Name: propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• PubChem CID: 59624594
• Molecular Formula: C26H32FN7O3
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.26
• IUPAC Name: propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate
• SMILES: CCCOC(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C26H32FN7O3/c1-2-11-37-24(35)12-16-3-5-18(6-4-16)31-23-13-21(30-17-7-8-17)25-29-15-22(34(25)33-23)26(36)32-20-9-10-28-14-19(20)27/h9-10,13-18,30H,2-8,11-12H2,1H3,(H,31,33)(H,28,32,36)
• InChIKey: FIFKRNUYZGGGOA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate (CID 59624594) is propyl 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 propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate?

The canonical SMILES for propyl 2-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]acetate is CCCOC(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

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

The InChIKey is FIFKRNUYZGGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-2-11-37-24(35)12-16-3-5-18(6-4-16)31-23-13-21(30-17-7-8-17)25-29-15-22(34(25)33-23)26(36)32-20-9-10-28-14-19(20)27/h9-10,13-18,30H,2-8,11-12H2,1H3,(H,31,33)(H,28,32,36).

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

propyl 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 509.59 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 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 59624594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).