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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C55H52ClFN6O9S2 — CID 135186184

IUPAC2-[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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(-c3nccc(COc4ccccc4CC(Oc4ncnc5sc(-c6ccc(F)cc6)c(-c6ccc(OCCN7CCN(C)CC7)c(Cl)c6C)c45)C(=O)O)n3)c2)cc1
InChIInChI=1S/C55H52ClFN6O9S2/c1-35-11-17-43(18-12-35)74(66,67)71-30-29-68-42-9-6-8-39(31-42)52-58-22-21-41(61-52)33-70-45-10-5-4-7-38(45)32-47(55(64)65)72-53-49-48(51(73-54(49)60-34-59-53)37-13-15-40(57)16-14-37)44-19-20-46(50(56)36(44)2)69-28-27-63-25-23-62(3)24-26-63/h4-22,31,34,47H,23-30,32-33H2,1-3H3,(H,64,65)
InChIKeyFLCRCQJWGKGJOD-UHFFFAOYSA-N
MW1059.64 g/mol
LogP9.96
Rot. Bonds21

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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135186184) has the molecular formula C55H52ClFN6O9S2 and a molecular weight of 1059.64 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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135186184
Molecular FormulaC55H52ClFN6O9S2
Molecular Weight1059.64 g/mol
Exact Mass1058.29
IUPAC Name2-[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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(-c3nccc(COc4ccccc4CC(Oc4ncnc5sc(-c6ccc(F)cc6)c(-c6ccc(OCCN7CCN(C)CC7)c(Cl)c6C)c45)C(=O)O)n3)c2)cc1
InChIInChI=1S/C55H52ClFN6O9S2/c1-35-11-17-43(18-12-35)74(66,67)71-30-29-68-42-9-6-8-39(31-42)52-58-22-21-41(61-52)33-70-45-10-5-4-7-38(45)32-47(55(64)65)72-53-49-48(51(73-54(49)60-34-59-53)37-13-15-40(57)16-14-37)44-19-20-46(50(56)36(44)2)69-28-27-63-25-23-62(3)24-26-63/h4-22,31,34,47H,23-30,32-33H2,1-3H3,(H,64,65)
InChIKeyFLCRCQJWGKGJOD-UHFFFAOYSA-N
XLogP9.96
TPSA175.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.64
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135186184) 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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)OCCOc2cccc(-c3nccc(COc4ccccc4CC(Oc4ncnc5sc(-c6ccc(F)cc6)c(-c6ccc(OCCN7CCN(C)CC7)c(Cl)c6C)c45)C(=O)O)n3)c2)cc1.
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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FLCRCQJWGKGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52ClFN6O9S2/c1-35-11-17-43(18-12-35)74(66,67)71-30-29-68-42-9-6-8-39(31-42)52-58-22-21-41(61-52)33-70-45-10-5-4-7-38(45)32-47(55(64)65)72-53-49-48(51(73-54(49)60-34-59-53)37-13-15-40(57)16-14-37)44-19-20-46(50(56)36(44)2)69-28-27-63-25-23-62(3)24-26-63/h4-22,31,34,47H,23-30,32-33H2,1-3H3,(H,64,65).
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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1059.64 g/mol, XLogP of 9.96, 21 rotatable bonds, 1 hydrogen bond donors, and 15 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-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135186184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).