(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid

C40H42ClFN4O6S — CID 162661443

IUPAC(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OC[C@H]4CCCO4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C40H42ClFN4O6S/c1-25-30(13-14-32(36(25)41)50-21-19-46-17-15-45(2)16-18-46)34-35-38(43-24-44-39(35)53-37(34)26-9-11-28(42)12-10-26)52-33(40(47)48)22-27-6-3-4-8-31(27)51-23-29-7-5-20-49-29/h3-4,6,8-14,24,29,33H,5,7,15-23H2,1-2H3,(H,47,48)/t29-,33-/m1/s1
InChIKeyWJQCBXIASNIMFM-CYTLCNBWSA-N
MW761.32 g/mol
LogP7.38
Rot. Bonds14

About (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid

(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 162661443) has the molecular formula C40H42ClFN4O6S and a molecular weight of 761.32 g/mol. Its IUPAC name is (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid
PubChem CID162661443
Molecular FormulaC40H42ClFN4O6S
Molecular Weight761.32 g/mol
Exact Mass760.25
IUPAC Name(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OC[C@H]4CCCO4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C40H42ClFN4O6S/c1-25-30(13-14-32(36(25)41)50-21-19-46-17-15-45(2)16-18-46)34-35-38(43-24-44-39(35)53-37(34)26-9-11-28(42)12-10-26)52-33(40(47)48)22-27-6-3-4-8-31(27)51-23-29-7-5-20-49-29/h3-4,6,8-14,24,29,33H,5,7,15-23H2,1-2H3,(H,47,48)/t29-,33-/m1/s1
InChIKeyWJQCBXIASNIMFM-CYTLCNBWSA-N
XLogP7.38
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.32
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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-[[(2R)-oxolan-2-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 (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid (CID 162661443) is (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OC[C@H]4CCCO4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.
What is the InChIKey of (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WJQCBXIASNIMFM-CYTLCNBWSA-N. The full InChI is InChI=1S/C40H42ClFN4O6S/c1-25-30(13-14-32(36(25)41)50-21-19-46-17-15-45(2)16-18-46)34-35-38(43-24-44-39(35)53-37(34)26-9-11-28(42)12-10-26)52-33(40(47)48)22-27-6-3-4-8-31(27)51-23-29-7-5-20-49-29/h3-4,6,8-14,24,29,33H,5,7,15-23H2,1-2H3,(H,47,48)/t29-,33-/m1/s1.
What are the key properties of (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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid?
(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-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 761.32 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162661443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).