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

C30H39ClN8O2 — CID 59624383

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624383) has the molecular formula C30H39ClN8O2 and a molecular weight of 579.15 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624383
• Molecular Formula: C30H39ClN8O2
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CN1CCC(CC(=O)CC2CCC(Nc3cc(NC4CC4)c4ncc(C(=O)Nc5ccnc(Cl)c5)n4n3)CC2)CC1
• InChI: InChI=1S/C30H39ClN8O2/c1-38-12-9-20(10-13-38)15-24(40)14-19-2-4-22(5-3-19)35-28-17-25(34-21-6-7-21)29-33-18-26(39(29)37-28)30(41)36-23-8-11-32-27(31)16-23/h8,11,16-22,34H,2-7,9-10,12-15H2,1H3,(H,35,37)(H,32,36,41)
• InChIKey: GTSMOUODXFNRJZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	5.27
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-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624383) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CN1CCC(CC(=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-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GTSMOUODXFNRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O2/c1-38-12-9-20(10-13-38)15-24(40)14-19-2-4-22(5-3-19)35-28-17-25(34-21-6-7-21)29-33-18-26(39(29)37-28)30(41)36-23-8-11-32-27(31)16-23/h8,11,16-22,34H,2-7,9-10,12-15H2,1H3,(H,35,37)(H,32,36,41).

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 579.15 g/mol, XLogP of 5.27, 10 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-[3-(1-methylpiperidin-4-yl)-2-oxopropyl]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).