ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate

C33H43F4N7O2S — CID 130253899

About ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate

ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate (PubChem CID 130253899) has the molecular formula C33H43F4N7O2S and a molecular weight of 677.81 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate
• PubChem CID: 130253899
• Molecular Formula: C33H43F4N7O2S
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.31
• IUPAC Name: ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(CC)cc(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)C[C@@H]1C
• InChI: InChI=1S/C33H43F4N7O2S/c1-5-23-15-24(17-25(16-23)33(35,36)37)29-26(19-43-11-8-7-9-21(43)3)47-32(40-29)41-30-28(34)31(39-20-38-30)44-14-13-42(22(4)18-44)12-10-27(45)46-6-2/h15-17,20-22H,5-14,18-19H2,1-4H3,(H,38,39,40,41)/t21-,22+/m1/s1
• InChIKey: PXTDDONQYQKDIE-YADHBBJMSA-N
• XLogP: 6.90
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate (CID 130253899) is ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(CC)cc(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)C[C@@H]1C.

What is the InChIKey of ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate?

The InChIKey is PXTDDONQYQKDIE-YADHBBJMSA-N. The full InChI is InChI=1S/C33H43F4N7O2S/c1-5-23-15-24(17-25(16-23)33(35,36)37)29-26(19-43-11-8-7-9-21(43)3)47-32(40-29)41-30-28(34)31(39-20-38-30)44-14-13-42(22(4)18-44)12-10-27(45)46-6-2/h15-17,20-22H,5-14,18-19H2,1-4H3,(H,38,39,40,41)/t21-,22+/m1/s1.

What are the key properties of ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate?

ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate has a molecular weight of 677.81 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S)-4-[6-[[4-[3-ethyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 130253899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).