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

C34H33F2N5O2S — CID 58236697

About 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236697) has the molecular formula C34H33F2N5O2S and a molecular weight of 613.73 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone
• PubChem CID: 58236697
• Molecular Formula: C34H33F2N5O2S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.23
• IUPAC Name: 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone
• SMILES: CC(C)c1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1
• InChI: InChI=1S/C34H33F2N5O2S/c1-21(2)33-40-31(23-9-5-8-22(18-23)19-29(42)30-26(35)12-7-13-27(30)36)32(44-33)28-14-15-37-34(39-28)38-24-10-6-11-25(20-24)43-17-16-41(3)4/h5-15,18,20-21H,16-17,19H2,1-4H3,(H,37,38,39)
• InChIKey: LHQRHJWBCYPKTL-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236697) is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-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-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone is CC(C)c1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1.

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

The InChIKey is LHQRHJWBCYPKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O2S/c1-21(2)33-40-31(23-9-5-8-22(18-23)19-29(42)30-26(35)12-7-13-27(30)36)32(44-33)28-14-15-37-34(39-28)38-24-10-6-11-25(20-24)43-17-16-41(3)4/h5-15,18,20-21H,16-17,19H2,1-4H3,(H,37,38,39).

What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-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-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 613.73 g/mol, XLogP of 7.78, 12 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-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).