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

C28H36ClN9O2 — CID 59624705

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624705) has the molecular formula C28H36ClN9O2 and a molecular weight of 566.11 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624705
• Molecular Formula: C28H36ClN9O2
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CN1CCN(C(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccnc(Cl)c5)n4n3)CC2)CC1
• InChI: InChI=1S/C28H36ClN9O2/c1-36-10-12-37(13-11-36)26(39)14-18-2-4-20(5-3-18)33-25-16-22(32-19-6-7-19)27-31-17-23(38(27)35-25)28(40)34-21-8-9-30-24(29)15-21/h8-9,15-20,32H,2-7,10-14H2,1H3,(H,33,35)(H,30,34,40)
• InChIKey: FJPAPEJRGFQWFR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 119.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	3.74
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'}

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624705) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CN1CCN(C(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccnc(Cl)c5)n4n3)CC2)CC1.

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

The InChIKey is FJPAPEJRGFQWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN9O2/c1-36-10-12-37(13-11-36)26(39)14-18-2-4-20(5-3-18)33-25-16-22(32-19-6-7-19)27-31-17-23(38(27)35-25)28(40)34-21-8-9-30-24(29)15-21/h8-9,15-20,32H,2-7,10-14H2,1H3,(H,33,35)(H,30,34,40).

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 566.11 g/mol, XLogP of 3.74, 8 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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).