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

C29H34ClN9O2 — CID 59624649

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624649) has the molecular formula C29H34ClN9O2 and a molecular weight of 576.11 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624649
• Molecular Formula: C29H34ClN9O2
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cn1cnc(CCC(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccnc(Cl)c5)n4n3)CC2)c1
• InChI: InChI=1S/C29H34ClN9O2/c1-38-16-22(33-17-38)8-9-23(40)12-18-2-4-20(5-3-18)35-27-14-24(34-19-6-7-19)28-32-15-25(39(28)37-27)29(41)36-21-10-11-31-26(30)13-21/h10-11,13-20,34H,2-9,12H2,1H3,(H,35,37)(H,31,36,41)
• InChIKey: RRESFQXAFIYWNW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 131.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624649) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1cnc(CCC(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccnc(Cl)c5)n4n3)CC2)c1.

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

The InChIKey is RRESFQXAFIYWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN9O2/c1-38-16-22(33-17-38)8-9-23(40)12-18-2-4-20(5-3-18)35-27-14-24(34-19-6-7-19)28-32-15-25(39(28)37-27)29(41)36-21-10-11-31-26(30)13-21/h10-11,13-20,34H,2-9,12H2,1H3,(H,35,37)(H,31,36,41).

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 576.11 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[4-(1-methylimidazol-4-yl)-2-oxobutyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).