2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid

C36H30ClFN4O6S2 — CID 137498819

IUPAC2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCSc1nccc(COc2ccc(CO)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(CO)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C36H30ClFN4O6S2/c1-19-26(9-6-22(16-44)31(19)37)29-30-33(40-18-41-34(30)50-32(29)21-4-7-24(38)8-5-21)48-28(35(45)46)14-23-13-20(15-43)3-10-27(23)47-17-25-11-12-39-36(42-25)49-2/h3-13,18,28,43-44H,14-17H2,1-2H3,(H,45,46)
InChIKeyCLODYNLAYSJXMG-UHFFFAOYSA-N
MW733.24 g/mol
LogP7.28
Rot. Bonds13

About 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid

2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 137498819) has the molecular formula C36H30ClFN4O6S2 and a molecular weight of 733.24 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
PubChem CID137498819
Molecular FormulaC36H30ClFN4O6S2
Molecular Weight733.24 g/mol
Exact Mass732.13
IUPAC Name2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCSc1nccc(COc2ccc(CO)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(CO)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C36H30ClFN4O6S2/c1-19-26(9-6-22(16-44)31(19)37)29-30-33(40-18-41-34(30)50-32(29)21-4-7-24(38)8-5-21)48-28(35(45)46)14-23-13-20(15-43)3-10-27(23)47-17-25-11-12-39-36(42-25)49-2/h3-13,18,28,43-44H,14-17H2,1-2H3,(H,45,46)
InChIKeyCLODYNLAYSJXMG-UHFFFAOYSA-N
XLogP7.28
TPSA147.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.24
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-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-(2-methylphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162653128
2-[5-[3-chloro-4-[[2-(4,4-difluoropiperidin-1-yl)ethylamino]methyl]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 137499123
(2R)-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-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162665022
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
2-[5-(3-chloro-4-formyl-2-methylphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-(4-cyclopropylpiperazin-1-yl)ethylamino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 137499137
2-[5-[3-chloro-4-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-4-methyl-2-[[2-(oxolan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155045825
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
2-[3-[2-[5-[3-chloro-2-methyl-4-[[2-(3-oxopiperazin-1-yl)ethylamino]methyl]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-ethoxy-3-oxopropyl]-4-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]acetic acid
CID 137498846
(2R)-2-[5-(3-chloro-2-cyano-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157197
2-[5-[3-chloro-2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 138706386
(2R)-2-[5-(3,5-dichloro-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[(3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 137498621
ethyl 2-[5-[3-chloro-4-(2-chloroethylamino)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-hydroxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]propanoate
CID 140964184

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (CID 137498819) is 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is CSc1nccc(COc2ccc(CO)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(CO)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is CLODYNLAYSJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN4O6S2/c1-19-26(9-6-22(16-44)31(19)37)29-30-33(40-18-41-34(30)50-32(29)21-4-7-24(38)8-5-21)48-28(35(45)46)14-23-13-20(15-43)3-10-27(23)47-17-25-11-12-39-36(42-25)49-2/h3-13,18,28,43-44H,14-17H2,1-2H3,(H,45,46).
What are the key properties of 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 733.24 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-(hydroxymethyl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-(hydroxymethyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 137498819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).