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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C46H42ClFN6O8S2 — CID 155335788

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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnc(-c5cccc(OS(=O)O)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C46H42ClFN6O8S2/c1-28-35(14-15-37(41(28)47)59-23-22-54-20-18-53(2)19-21-54)39-40-44(50-27-51-45(40)63-42(39)29-10-12-32(48)13-11-29)61-38(46(55)56)25-30-6-3-4-9-36(30)60-26-33-16-17-49-43(52-33)31-7-5-8-34(24-31)62-64(57)58/h3-17,24,27,38H,18-23,25-26H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyZPEJGSNFIYQTCQ-UHFFFAOYSA-N
MW925.46 g/mol
LogP8.38
Rot. Bonds17

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-sulfinooxyphenyl)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155335788) has the molecular formula C46H42ClFN6O8S2 and a molecular weight of 925.46 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-sulfinooxyphenyl)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID155335788
Molecular FormulaC46H42ClFN6O8S2
Molecular Weight925.46 g/mol
Exact Mass924.22
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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnc(-c5cccc(OS(=O)O)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C46H42ClFN6O8S2/c1-28-35(14-15-37(41(28)47)59-23-22-54-20-18-53(2)19-21-54)39-40-44(50-27-51-45(40)63-42(39)29-10-12-32(48)13-11-29)61-38(46(55)56)25-30-6-3-4-9-36(30)60-26-33-16-17-49-43(52-33)31-7-5-8-34(24-31)62-64(57)58/h3-17,24,27,38H,18-23,25-26H2,1-2H3,(H,55,56)(H,57,58)
InChIKeyZPEJGSNFIYQTCQ-UHFFFAOYSA-N
XLogP8.38
TPSA169.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.46
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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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-sulfinooxyphenyl)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155335788) 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-sulfinooxyphenyl)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-sulfinooxyphenyl)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(OC(Cc4ccccc4OCc4ccnc(-c5cccc(OS(=O)O)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is ZPEJGSNFIYQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42ClFN6O8S2/c1-28-35(14-15-37(41(28)47)59-23-22-54-20-18-53(2)19-21-54)39-40-44(50-27-51-45(40)63-42(39)29-10-12-32(48)13-11-29)61-38(46(55)56)25-30-6-3-4-9-36(30)60-26-33-16-17-49-43(52-33)31-7-5-8-34(24-31)62-64(57)58/h3-17,24,27,38H,18-23,25-26H2,1-2H3,(H,55,56)(H,57,58).
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-sulfinooxyphenyl)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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 925.46 g/mol, XLogP of 8.38, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155335788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).