1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C26H18F3N5OS — CID 18451082

About 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 18451082) has the molecular formula C26H18F3N5OS and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
• PubChem CID: 18451082
• Molecular Formula: C26H18F3N5OS
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.12
• IUPAC Name: 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3csc4c(-c5ccc(F)nc5F)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C26H18F3N5OS/c1-13-2-8-19(27)20(10-13)33-26(35)32-15-5-3-14(4-6-15)18-12-36-23-17(11-31-25(30)22(18)23)16-7-9-21(28)34-24(16)29/h2-12H,1H3,(H2,30,31)(H2,32,33,35)
• InChIKey: YQSUGWIMUMJJRN-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 18451082) is 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3csc4c(-c5ccc(F)nc5F)cnc(N)c34)cc2)c1.

What is the InChIKey of 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?

The InChIKey is YQSUGWIMUMJJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5OS/c1-13-2-8-19(27)20(10-13)33-26(35)32-15-5-3-14(4-6-15)18-12-36-23-17(11-31-25(30)22(18)23)16-7-9-21(28)34-24(16)29/h2-12H,1H3,(H2,30,31)(H2,32,33,35).

What are the key properties of 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?

1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 505.53 g/mol, XLogP of 6.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 18451082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).