N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide

C28H34ClN7O3S — CID 134147646

About N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide

N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 134147646) has the molecular formula C28H34ClN7O3S and a molecular weight of 584.15 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
• PubChem CID: 134147646
• Molecular Formula: C28H34ClN7O3S
• Molecular Weight: 584.15 g/mol
• Exact Mass: 583.21
• IUPAC Name: N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
• SMILES: CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC5CCC(N)CC5)c4)c(C)nc23)ccn1
• InChI: InChI=1S/C28H34ClN7O3S/c1-4-21-13-18(11-12-31-21)16-32-23-15-26(29)34-36-27(17(2)33-28(23)36)19-5-10-24(39-3)25(14-19)40(37,38)35-22-8-6-20(30)7-9-22/h5,10-15,20,22,32,35H,4,6-9,16,30H2,1-3H3
• InChIKey: ZOCGDBROXGJXNN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.15
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?

The IUPAC name of N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide (CID 134147646) is N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?

The canonical SMILES for N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC5CCC(N)CC5)c4)c(C)nc23)ccn1.

What is the InChIKey of N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?

The InChIKey is ZOCGDBROXGJXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O3S/c1-4-21-13-18(11-12-31-21)16-32-23-15-26(29)34-36-27(17(2)33-28(23)36)19-5-10-24(39-3)25(14-19)40(37,38)35-22-8-6-20(30)7-9-22/h5,10-15,20,22,32,35H,4,6-9,16,30H2,1-3H3.

What are the key properties of N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?

N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 584.15 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 134147646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).