iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane

C18H19IN7OPS — CID 170222111

About iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane

iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane (PubChem CID 170222111) has the molecular formula C18H19IN7OPS and a molecular weight of 539.34 g/mol. Its IUPAC name is iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane.

Molecular Properties

• Compound Name: iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane
• PubChem CID: 170222111
• Molecular Formula: C18H19IN7OPS
• Molecular Weight: 539.34 g/mol
• Exact Mass: 539.02
• IUPAC Name: iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane
• SMILES: C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2snc(-c3ccnn3PI)c2n1
• InChI: InChI=1S/C18H19IN7OPS/c1-11-10-27-8-7-25(11)15-9-12(13-3-5-20-24(13)2)18-17(22-15)16(23-29-18)14-4-6-21-26(14)28-19/h3-6,9,11,28H,7-8,10H2,1-2H3/t11-/m1/s1
• InChIKey: KMUCPIMWSCFOER-LLVKDONJSA-N
• XLogP: 3.97
• TPSA: 73.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	3.97
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-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane?

The IUPAC name of iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane (CID 170222111) is iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane.

What is the SMILES notation for iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane?

The canonical SMILES for iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane is C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2snc(-c3ccnn3PI)c2n1.

What is the InChIKey of iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane?

The InChIKey is KMUCPIMWSCFOER-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19IN7OPS/c1-11-10-27-8-7-25(11)15-9-12(13-3-5-20-24(13)2)18-17(22-15)16(23-29-18)14-4-6-21-26(14)28-19/h3-6,9,11,28H,7-8,10H2,1-2H3/t11-/m1/s1.

What are the key properties of iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane?

iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane has a molecular weight of 539.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iodo-[5-[5-[(3R)-3-methylmorpholin-4-yl]-7-(2-methylpyrazol-3-yl)-[1,2]thiazolo[4,5-b]pyridin-3-yl]pyrazol-1-yl]phosphane is sourced from PubChem (CID 170222111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).