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

C36H36F2N6O2S — CID 58236670

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

1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236670) has the molecular formula C36H36F2N6O2S and a molecular weight of 654.79 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone
• PubChem CID: 58236670
• Molecular Formula: C36H36F2N6O2S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.26
• IUPAC Name: 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone
• SMILES: CN(C)CCOc1cccc(Nc2nccc(-c3sc(N4CCCCC4)nc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1
• InChI: InChI=1S/C36H36F2N6O2S/c1-43(2)19-20-46-27-12-7-11-26(23-27)40-35-39-16-15-30(41-35)34-33(42-36(47-34)44-17-4-3-5-18-44)25-10-6-9-24(21-25)22-31(45)32-28(37)13-8-14-29(32)38/h6-16,21,23H,3-5,17-20,22H2,1-2H3,(H,39,40,41)
• InChIKey: OPWWLWOQEHEFIE-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236670) is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone.

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

The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone is CN(C)CCOc1cccc(Nc2nccc(-c3sc(N4CCCCC4)nc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1.

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

The InChIKey is OPWWLWOQEHEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O2S/c1-43(2)19-20-46-27-12-7-11-26(23-27)40-35-39-16-15-30(41-35)34-33(42-36(47-34)44-17-4-3-5-18-44)25-10-6-9-24(21-25)22-31(45)32-28(37)13-8-14-29(32)38/h6-16,21,23H,3-5,17-20,22H2,1-2H3,(H,39,40,41).

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

1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 654.79 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).