1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

C36H45FN4O5S — CID 123699489

About 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea

1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (PubChem CID 123699489) has the molecular formula C36H45FN4O5S and a molecular weight of 664.84 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• PubChem CID: 123699489
• Molecular Formula: C36H45FN4O5S
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.31
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
• SMILES: CCCOCCOCCOCCCC(CC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C36H45FN4O5S/c1-3-15-43-17-19-45-20-18-44-16-5-6-25(4-2)21-26-7-11-30(39-24-26)34-23-31-35(47-34)33(13-14-38-31)46-32-12-10-28(22-29(32)37)41-36(42)40-27-8-9-27/h7,10-14,22-25,27H,3-6,8-9,15-21H2,1-2H3,(H2,40,41,42)
• InChIKey: GKFMGJMDEJEPKE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea (CID 123699489) is 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is CCCOCCOCCOCCCC(CC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

The InChIKey is GKFMGJMDEJEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O5S/c1-3-15-43-17-19-45-20-18-44-16-5-6-25(4-2)21-26-7-11-30(39-24-26)34-23-31-35(47-34)33(13-14-38-31)46-32-12-10-28(22-29(32)37)41-36(42)40-27-8-9-27/h7,10-14,22-25,27H,3-6,8-9,15-21H2,1-2H3,(H2,40,41,42).

What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea?

1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea has a molecular weight of 664.84 g/mol, XLogP of 8.38, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[5-[2-ethyl-5-[2-(2-propoxyethoxy)ethoxy]pentyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea is sourced from PubChem (CID 123699489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).