1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C27H25FN6O4S — CID 25268138

About 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25268138) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 25268138
• Molecular Formula: C27H25FN6O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)c(F)c4)c3s2)nc1
• InChI: InChI=1S/C27H25FN6O4S/c1-16-11-25(34-38-16)33-27(35)32-20-6-4-18(12-19(20)28)37-23-7-8-30-22-13-24(39-26(22)23)21-5-3-17(15-31-21)14-29-9-10-36-2/h3-8,11-13,15,29H,9-10,14H2,1-2H3,(H2,32,33,34,35)
• InChIKey: OSTNFJKGLWUWMC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 123.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25268138) is 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)on5)c(F)c4)c3s2)nc1.

What is the InChIKey of 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is OSTNFJKGLWUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-16-11-25(34-38-16)33-27(35)32-20-6-4-18(12-19(20)28)37-23-7-8-30-22-13-24(39-26(22)23)21-5-3-17(15-31-21)14-29-9-10-36-2/h3-8,11-13,15,29H,9-10,14H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 548.60 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25268138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).