8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H36FN9O2 — CID 143846668

About 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 143846668) has the molecular formula C27H36FN9O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 143846668
• Molecular Formula: C27H36FN9O2
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.30
• IUPAC Name: 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CCC(CNC)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
• InChI: InChI=1S/C27H36FN9O2/c1-3-16(14-29-2)26(38)34-19-8-6-18(7-9-19)33-24-13-21(32-17-4-5-17)25-31-15-22(37(25)36-24)27(39)35-20-10-11-30-23(28)12-20/h10-13,15-19,29,32H,3-9,14H2,1-2H3,(H,33,36)(H,34,38)(H,30,35,39)
• InChIKey: WGWAPBRFMZHTBX-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 137.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 143846668) is 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CCC(CNC)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1.

What is the InChIKey of 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is WGWAPBRFMZHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN9O2/c1-3-16(14-29-2)26(38)34-19-8-6-18(7-9-19)33-24-13-21(32-17-4-5-17)25-31-15-22(37(25)36-24)27(39)35-20-10-11-30-23(28)12-20/h10-13,15-19,29,32H,3-9,14H2,1-2H3,(H,33,36)(H,34,38)(H,30,35,39).

What are the key properties of 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.17, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)-6-[[4-[2-(methylaminomethyl)butanoylamino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 143846668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).