2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid

C41H40ClF4N6O5S+ — CID 170596940

About 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 170596940) has the molecular formula C41H40ClF4N6O5S+ and a molecular weight of 840.32 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 170596940
• Molecular Formula: C41H40ClF4N6O5S+
• Molecular Weight: 840.32 g/mol
• Exact Mass: 839.24
• IUPAC Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CC[NH+](C)CC2)c1Cl
• InChI: InChI=1S/C41H39ClF4N6O5S/c1-25-30(11-12-32(36(25)42)55-20-19-51-17-15-50(2)16-18-51)34-35-38(47-24-48-39(35)58-37(34)26-7-9-28(43)10-8-26)57-33(40(53)54)21-27-5-3-4-6-31(27)56-22-29-13-14-49-52(29)23-41(44,45)46/h3-14,24,33H,15-23H2,1-2H3,(H,53,54)/p+1
• InChIKey: TXHHLDAFNLESBP-UHFFFAOYSA-O
• XLogP: 6.75
• TPSA: 116.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.32
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid (CID 170596940) is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CC[NH+](C)CC2)c1Cl.

What is the InChIKey of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?

The InChIKey is TXHHLDAFNLESBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H39ClF4N6O5S/c1-25-30(11-12-32(36(25)42)55-20-19-51-17-15-50(2)16-18-51)34-35-38(47-24-48-39(35)58-37(34)26-7-9-28(43)10-8-26)57-33(40(53)54)21-27-5-3-4-6-31(27)56-22-29-13-14-49-52(29)23-41(44,45)46/h3-14,24,33H,15-23H2,1-2H3,(H,53,54)/p+1.

What are the key properties of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 840.32 g/mol, XLogP of 6.75, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-4-ium-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 170596940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).