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

C36H36Cl2N4O5S — CID 154815660

IUPAC(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccc(Cl)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1
InChIKeyZDIFLDSDDULOSG-GDLZYMKVSA-N
MW707.68 g/mol
LogP7.35
Rot. Bonds12

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

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid (PubChem CID 154815660) has the molecular formula C36H36Cl2N4O5S and a molecular weight of 707.68 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
PubChem CID154815660
Molecular FormulaC36H36Cl2N4O5S
Molecular Weight707.68 g/mol
Exact Mass706.18
IUPAC Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccc(Cl)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1
InChIKeyZDIFLDSDDULOSG-GDLZYMKVSA-N
XLogP7.35
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.68
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid (CID 154815660) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3cccc(Cl)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.
What is the InChIKey of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is ZDIFLDSDDULOSG-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1.
What are the key properties of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid?
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 707.68 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 154815660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).