ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

C32H39F4N7O2S — CID 130234273

About ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234273) has the molecular formula C32H39F4N7O2S and a molecular weight of 661.77 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 130234273
• Molecular Formula: C32H39F4N7O2S
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.28
• IUPAC Name: ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: C=C(C)c1cc(-c2nc(Nc3ncnc(N4CCN(CCC(=O)OCC)CC4)c3F)sc2CN2CCC[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H39F4N7O2S/c1-5-45-26(44)8-10-41-11-13-42(14-12-41)30-27(33)29(37-19-38-30)40-31-39-28(25(46-31)18-43-9-6-7-21(43)4)23-15-22(20(2)3)16-24(17-23)32(34,35)36/h15-17,19,21H,2,5-14,18H2,1,3-4H3,(H,37,38,39,40)/t21-/m1/s1
• InChIKey: ILHRLMDSIAPNDL-OAQYLSRUSA-N
• XLogP: 6.59
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234273) is ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is C=C(C)c1cc(-c2nc(Nc3ncnc(N4CCN(CCC(=O)OCC)CC4)c3F)sc2CN2CCC[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is ILHRLMDSIAPNDL-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H39F4N7O2S/c1-5-45-26(44)8-10-41-11-13-42(14-12-41)30-27(33)29(37-19-38-30)40-31-39-28(25(46-31)18-43-9-6-7-21(43)4)23-15-22(20(2)3)16-24(17-23)32(34,35)36/h15-17,19,21H,2,5-14,18H2,1,3-4H3,(H,37,38,39,40)/t21-/m1/s1.

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

ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 661.77 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).