2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide

C31H27FN6O5S — CID 66648999

About 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide

2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (PubChem CID 66648999) has the molecular formula C31H27FN6O5S and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
• PubChem CID: 66648999
• Molecular Formula: C31H27FN6O5S
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.17
• IUPAC Name: 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide
• SMILES: COc1ccccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cnc(N5CCOCC5)nc4)sc23)c(F)c1
• InChI: InChI=1S/C31H27FN6O5S/c1-41-24-5-3-2-4-21(24)37-30(40)27(29(33)39)18-6-7-23(20(32)14-18)43-25-8-9-34-22-15-26(44-28(22)25)19-16-35-31(36-17-19)38-10-12-42-13-11-38/h2-9,14-17,27H,10-13H2,1H3,(H2,33,39)(H,37,40)
• InChIKey: SZAFNPCBTVSVCY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 141.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?

The IUPAC name of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide (CID 66648999) is 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide.

What is the SMILES notation for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?

The canonical SMILES for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cnc(N5CCOCC5)nc4)sc23)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?

The InChIKey is SZAFNPCBTVSVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O5S/c1-41-24-5-3-2-4-21(24)37-30(40)27(29(33)39)18-6-7-23(20(32)14-18)43-25-8-9-34-22-15-26(44-28(22)25)19-16-35-31(36-17-19)38-10-12-42-13-11-38/h2-9,14-17,27H,10-13H2,1H3,(H2,33,39)(H,37,40).

What are the key properties of 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide?

2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide has a molecular weight of 614.66 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(2-morpholin-4-ylpyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 66648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).