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

C28H33ClN6O4S — CID 134153296

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

[1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-yl]methanol (PubChem CID 134153296) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 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-yl]methanol.

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-yl]methanol
• PubChem CID: 134153296
• Molecular Formula: C28H33ClN6O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.20
• IUPAC Name: [1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-yl]methanol
• SMILES: CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCC(CO)CC5)c4)c(C)nc23)ccn1
• InChI: InChI=1S/C28H33ClN6O4S/c1-4-22-13-20(7-10-30-22)16-31-23-15-26(29)33-35-27(18(2)32-28(23)35)21-5-6-24(39-3)25(14-21)40(37,38)34-11-8-19(17-36)9-12-34/h5-7,10,13-15,19,31,36H,4,8-9,11-12,16-17H2,1-3H3
• InChIKey: NKRHGHJWMBLUSF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	4.33
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-yl]methanol?

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-yl]methanol (CID 134153296) is [1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-yl]methanol.

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-yl]methanol?

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-yl]methanol is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCC(CO)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-yl]methanol?

The InChIKey is NKRHGHJWMBLUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-4-22-13-20(7-10-30-22)16-31-23-15-26(29)33-35-27(18(2)32-28(23)35)21-5-6-24(39-3)25(14-21)40(37,38)34-11-8-19(17-36)9-12-34/h5-7,10,13-15,19,31,36H,4,8-9,11-12,16-17H2,1-3H3.

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-yl]methanol?

[1-[5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenyl]sulfonylpiperidin-4-yl]methanol has a molecular weight of 585.13 g/mol, XLogP of 4.33, 9 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-yl]methanol is sourced from PubChem (CID 134153296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).