iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane

C18H22IN6O3PS — CID 170221560

About iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane

iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane (PubChem CID 170221560) has the molecular formula C18H22IN6O3PS and a molecular weight of 560.36 g/mol. Its IUPAC name is iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane.

Molecular Properties

• Compound Name: iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane
• PubChem CID: 170221560
• Molecular Formula: C18H22IN6O3PS
• Molecular Weight: 560.36 g/mol
• Exact Mass: 560.03
• IUPAC Name: iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane
• SMILES: C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ncc(-c3ccnn3PI)n2n1
• InChI: InChI=1S/C18H22IN6O3PS/c1-12-11-28-8-7-23(12)16-9-13(18(4-5-18)30(2,26)27)17-20-10-15(24(17)22-16)14-3-6-21-25(14)29-19/h3,6,9-10,12,29H,4-5,7-8,11H2,1-2H3/t12-/m1/s1
• InChIKey: VRXSHZRUNXVXCL-GFCCVEGCSA-N
• XLogP: 2.64
• TPSA: 94.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.36
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane?

The IUPAC name of iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane (CID 170221560) is iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane.

What is the SMILES notation for iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane?

The canonical SMILES for iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ncc(-c3ccnn3PI)n2n1.

What is the InChIKey of iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane?

The InChIKey is VRXSHZRUNXVXCL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22IN6O3PS/c1-12-11-28-8-7-23(12)16-9-13(18(4-5-18)30(2,26)27)17-20-10-15(24(17)22-16)14-3-6-21-25(14)29-19/h3,6,9-10,12,29H,4-5,7-8,11H2,1-2H3/t12-/m1/s1.

What are the key properties of iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane?

iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane has a molecular weight of 560.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane is sourced from PubChem (CID 170221560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).