1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

C39H39F3N6OS — CID 58236705

About 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236705) has the molecular formula C39H39F3N6OS and a molecular weight of 696.84 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
• PubChem CID: 58236705
• Molecular Formula: C39H39F3N6OS
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.29
• IUPAC Name: 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
• SMILES: CCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C39H39F3N6OS/c1-2-35-46-37(26-9-6-8-25(22-26)23-34(49)36-29(40)10-7-11-30(36)41)38(50-35)32-14-17-43-39(45-32)44-27-12-13-33(31(42)24-27)48-20-15-28(16-21-48)47-18-4-3-5-19-47/h6-14,17,22,24,28H,2-5,15-16,18-21,23H2,1H3,(H,43,44,45)
• InChIKey: SPRMTOYVWKLTBG-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236705) is 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is CCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)c(F)c3)n2)s1.

What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

The InChIKey is SPRMTOYVWKLTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6OS/c1-2-35-46-37(26-9-6-8-25(22-26)23-34(49)36-29(40)10-7-11-30(36)41)38(50-35)32-14-17-43-39(45-32)44-27-12-13-33(31(42)24-27)48-20-15-28(16-21-48)47-18-4-3-5-19-47/h6-14,17,22,24,28H,2-5,15-16,18-21,23H2,1H3,(H,43,44,45).

What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?

1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 696.84 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-2-[3-[2-ethyl-5-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).