ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

C24H25F5N6O2S — CID 131996852

About ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 131996852) has the molecular formula C24H25F5N6O2S and a molecular weight of 556.56 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 131996852
• Molecular Formula: C24H25F5N6O2S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.17
• IUPAC Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2nc(C)nc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1
• InChI: InChI=1S/C24H25F5N6O2S/c1-3-37-19(36)4-5-34-6-8-35(9-7-34)22-20(26)21(30-14(2)31-22)33-23-32-18(13-38-23)15-10-16(24(27,28)29)12-17(25)11-15/h10-13H,3-9H2,1-2H3,(H,30,31,32,33)
• InChIKey: NYZBPEGTWVTODN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 131996852) is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2nc(C)nc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1.

What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is NYZBPEGTWVTODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6O2S/c1-3-37-19(36)4-5-34-6-8-35(9-7-34)22-20(26)21(30-14(2)31-22)33-23-32-18(13-38-23)15-10-16(24(27,28)29)12-17(25)11-15/h10-13H,3-9H2,1-2H3,(H,30,31,32,33).

What are the key properties of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 556.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 131996852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).