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

C33H30ClF2N5O2S — CID 58236728

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

2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236728) has the molecular formula C33H30ClF2N5O2S and a molecular weight of 634.15 g/mol. Its IUPAC name is 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
• PubChem CID: 58236728
• Molecular Formula: C33H30ClF2N5O2S
• Molecular Weight: 634.15 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
• SMILES: CCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1
• InChI: InChI=1S/C33H30ClF2N5O2S/c1-4-29-40-31(21-8-5-7-20(17-21)18-27(42)30-24(35)9-6-10-25(30)36)32(44-29)26-13-14-37-33(39-26)38-22-11-12-28(23(34)19-22)43-16-15-41(2)3/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,37,38,39)
• InChIKey: KTVFRJVXAHLYBL-UHFFFAOYSA-N
• XLogP: 7.87
• 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	634.15
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236728) is 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

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

The canonical SMILES for 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is CCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1.

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

The InChIKey is KTVFRJVXAHLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF2N5O2S/c1-4-29-40-31(21-8-5-7-20(17-21)18-27(42)30-24(35)9-6-10-25(30)36)32(44-29)26-13-14-37-33(39-26)38-22-11-12-28(23(34)19-22)43-16-15-41(2)3/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,37,38,39).

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

2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 634.15 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).