ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

C41H39ClF6N6O6S — CID 146232775

About ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (PubChem CID 146232775) has the molecular formula C41H39ClF6N6O6S and a molecular weight of 893.31 g/mol. Its IUPAC name is ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
• PubChem CID: 146232775
• Molecular Formula: C41H39ClF6N6O6S
• Molecular Weight: 893.31 g/mol
• Exact Mass: 892.22
• IUPAC Name: ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
• InChI: InChI=1S/C41H39ClF6N6O6S/c1-4-56-39(55)36(41(47,48)27-7-5-6-8-28(27)58-21-25-13-14-51-54(25)22-40(44,45)46)60-37-33-32(35(30-11-12-31(43)59-30)61-38(33)50-23-49-37)26-9-10-29(34(42)24(26)2)57-20-19-53-17-15-52(3)16-18-53/h5-14,23,36H,4,15-22H2,1-3H3/t36-/m0/s1
• InChIKey: OHWQIUWIGXQSGT-BHVANESWSA-N
• XLogP: 8.79
• TPSA: 117.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.31
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (CID 146232775) is ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F.

What is the InChIKey of ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?

The InChIKey is OHWQIUWIGXQSGT-BHVANESWSA-N. The full InChI is InChI=1S/C41H39ClF6N6O6S/c1-4-56-39(55)36(41(47,48)27-7-5-6-8-28(27)58-21-25-13-14-51-54(25)22-40(44,45)46)60-37-33-32(35(30-11-12-31(43)59-30)61-38(33)50-23-49-37)26-9-10-29(34(42)24(26)2)57-20-19-53-17-15-52(3)16-18-53/h5-14,23,36H,4,15-22H2,1-3H3/t36-/m0/s1.

What are the key properties of ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?

ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate has a molecular weight of 893.31 g/mol, XLogP of 8.79, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 146232775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).