(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C40H31ClFN5O6 — CID 135322403

IUPAC(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2nccc3nc(-c4ccc(F)cc4)c(-c4ccc(O)c(Cl)c4C)n23)C(=O)O)n1
InChIInChI=1S/C40H31ClFN5O6/c1-23-28(15-16-30(48)35(23)41)37-36(24-11-13-26(42)14-12-24)46-34-18-20-44-40(47(34)37)53-33(39(49)50)21-25-7-3-5-9-31(25)52-22-27-17-19-43-38(45-27)29-8-4-6-10-32(29)51-2/h3-20,33,48H,21-22H2,1-2H3,(H,49,50)/t33-/m1/s1
InChIKeyWQFPABSLZKJMEM-MGBGTMOVSA-N
MW732.17 g/mol
LogP7.99
Rot. Bonds12

About (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135322403) has the molecular formula C40H31ClFN5O6 and a molecular weight of 732.17 g/mol. Its IUPAC name is (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135322403
Molecular FormulaC40H31ClFN5O6
Molecular Weight732.17 g/mol
Exact Mass731.19
IUPAC Name(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2nccc3nc(-c4ccc(F)cc4)c(-c4ccc(O)c(Cl)c4C)n23)C(=O)O)n1
InChIInChI=1S/C40H31ClFN5O6/c1-23-28(15-16-30(48)35(23)41)37-36(24-11-13-26(42)14-12-24)46-34-18-20-44-40(47(34)37)53-33(39(49)50)21-25-7-3-5-9-31(25)52-22-27-17-19-43-38(45-27)29-8-4-6-10-32(29)51-2/h3-20,33,48H,21-22H2,1-2H3,(H,49,50)/t33-/m1/s1
InChIKeyWQFPABSLZKJMEM-MGBGTMOVSA-N
XLogP7.99
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.17
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135322403) is (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2nccc3nc(-c4ccc(F)cc4)c(-c4ccc(O)c(Cl)c4C)n23)C(=O)O)n1.
What is the InChIKey of (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WQFPABSLZKJMEM-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H31ClFN5O6/c1-23-28(15-16-30(48)35(23)41)37-36(24-11-13-26(42)14-12-24)46-34-18-20-44-40(47(34)37)53-33(39(49)50)21-25-7-3-5-9-31(25)52-22-27-17-19-43-38(45-27)29-8-4-6-10-32(29)51-2/h3-20,33,48H,21-22H2,1-2H3,(H,49,50)/t33-/m1/s1.
What are the key properties of (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
(2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 732.17 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135322403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).