1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol

C27H31ClN6O4S — CID 134140256

About 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol

1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol (PubChem CID 134140256) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol
• PubChem CID: 134140256
• Molecular Formula: C27H31ClN6O4S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol
• SMILES: CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCC(O)CC5)c4)c(C)nc23)ccn1
• InChI: InChI=1S/C27H31ClN6O4S/c1-4-20-13-18(7-10-29-20)16-30-22-15-25(28)32-34-26(17(2)31-27(22)34)19-5-6-23(38-3)24(14-19)39(36,37)33-11-8-21(35)9-12-33/h5-7,10,13-15,21,30,35H,4,8-9,11-12,16H2,1-3H3
• InChIKey: IGGNHWAYXCFJEV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol (CID 134140256) is 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol.

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

The canonical SMILES for 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCC(O)CC5)c4)c(C)nc23)ccn1.

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

The InChIKey is IGGNHWAYXCFJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-4-20-13-18(7-10-29-20)16-30-22-15-25(28)32-34-26(17(2)31-27(22)34)19-5-6-23(38-3)24(14-19)39(36,37)33-11-8-21(35)9-12-33/h5-7,10,13-15,21,30,35H,4,8-9,11-12,16H2,1-3H3.

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

1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol has a molecular weight of 571.10 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-ol is sourced from PubChem (CID 134140256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).