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

C24H29ClN8O3 — CID 87572497

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87572497) has the molecular formula C24H29ClN8O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 87572497
• Molecular Formula: C24H29ClN8O3
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COCC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
• InChI: InChI=1S/C24H29ClN8O3/c1-36-13-22(34)30-16-6-4-15(5-7-16)29-21-11-18(28-14-2-3-14)23-27-12-19(33(23)32-21)24(35)31-17-8-9-26-20(25)10-17/h8-12,14-16,28H,2-7,13H2,1H3,(H,29,32)(H,30,34)(H,26,31,35)
• InChIKey: HSCMCIYOSDYZFS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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 N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 87572497) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is COCC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.

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

The InChIKey is HSCMCIYOSDYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O3/c1-36-13-22(34)30-16-6-4-15(5-7-16)29-21-11-18(28-14-2-3-14)23-27-12-19(33(23)32-21)24(35)31-17-8-9-26-20(25)10-17/h8-12,14-16,28H,2-7,13H2,1H3,(H,29,32)(H,30,34)(H,26,31,35).

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 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-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87572497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).