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

C46H42ClFN6O7S2 — CID 155324906

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

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155324906) has the molecular formula C46H42ClFN6O7S2 and a molecular weight of 909.46 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 155324906
• Molecular Formula: C46H42ClFN6O7S2
• Molecular Weight: 909.46 g/mol
• Exact Mass: 908.22
• IUPAC Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnc(-c5cccc(OSO)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C46H42ClFN6O7S2/c1-28-35(14-15-37(41(28)47)58-23-22-54-20-18-53(2)19-21-54)39-40-44(50-27-51-45(40)62-42(39)29-10-12-32(48)13-11-29)60-38(46(55)56)25-30-6-3-4-9-36(30)59-26-33-16-17-49-43(52-33)31-7-5-8-34(24-31)61-63-57/h3-17,24,27,38,57H,18-23,25-26H2,1-2H3,(H,55,56)
• InChIKey: HROXFOJYMOHHJX-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 152.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.46
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155324906) is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnc(-c5cccc(OSO)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

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

The InChIKey is HROXFOJYMOHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42ClFN6O7S2/c1-28-35(14-15-37(41(28)47)58-23-22-54-20-18-53(2)19-21-54)39-40-44(50-27-51-45(40)62-42(39)29-10-12-32(48)13-11-29)60-38(46(55)56)25-30-6-3-4-9-36(30)59-26-33-16-17-49-43(52-33)31-7-5-8-34(24-31)61-63-57/h3-17,24,27,38,57H,18-23,25-26H2,1-2H3,(H,55,56).

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

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 909.46 g/mol, XLogP of 9.36, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155324906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).