N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H34ClN7O3 — CID 59624722

About N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624722) has the molecular formula C27H34ClN7O3 and a molecular weight of 540.07 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624722
• Molecular Formula: C27H34ClN7O3
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COCCCC(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C27H34ClN7O3/c1-38-12-2-3-21(36)13-17-4-6-19(7-5-17)32-25-15-22(31-18-8-9-18)26-30-16-23(35(26)34-25)27(37)33-20-10-11-29-24(28)14-20/h10-11,14-19,31H,2-9,12-13H2,1H3,(H,32,34)(H,29,33,37)
• InChIKey: CFBPUYQIHOZZIN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624722) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is COCCCC(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is CFBPUYQIHOZZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O3/c1-38-12-2-3-21(36)13-17-4-6-19(7-5-17)32-25-15-22(31-18-8-9-18)26-30-16-23(35(26)34-25)27(37)33-20-10-11-29-24(28)14-20/h10-11,14-19,31H,2-9,12-13H2,1H3,(H,32,34)(H,29,33,37).

What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 540.07 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(5-methoxy-2-oxopentyl)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).