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

C43H39ClFN7O6S — CID 162644966

IUPAC(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccncc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C43H39ClFN7O6S/c1-26-30(7-8-32(38(26)44)55-22-21-52-19-17-51(2)18-20-52)36-37-41(48-25-49-42(37)59-39(36)33-9-10-35(45)57-33)58-34(43(53)54)23-28-5-3-4-6-31(28)56-24-29-13-16-47-40(50-29)27-11-14-46-15-12-27/h3-16,25,34H,17-24H2,1-2H3,(H,53,54)/t34-/m1/s1
InChIKeyLKNLBMFPPQZZEC-UUWRZZSWSA-N
MW836.35 g/mol
LogP7.85
Rot. Bonds15

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

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 162644966) has the molecular formula C43H39ClFN7O6S and a molecular weight of 836.35 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
PubChem CID162644966
Molecular FormulaC43H39ClFN7O6S
Molecular Weight836.35 g/mol
Exact Mass835.24
IUPAC Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccncc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C43H39ClFN7O6S/c1-26-30(7-8-32(38(26)44)55-22-21-52-19-17-51(2)18-20-52)36-37-41(48-25-49-42(37)59-39(36)33-9-10-35(45)57-33)58-34(43(53)54)23-28-5-3-4-6-31(28)56-24-29-13-16-47-40(50-29)27-11-14-46-15-12-27/h3-16,25,34H,17-24H2,1-2H3,(H,53,54)/t34-/m1/s1
InChIKeyLKNLBMFPPQZZEC-UUWRZZSWSA-N
XLogP7.85
TPSA149.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.35
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (CID 162644966) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccncc5)n4)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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is LKNLBMFPPQZZEC-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H39ClFN7O6S/c1-26-30(7-8-32(38(26)44)55-22-21-52-19-17-51(2)18-20-52)36-37-41(48-25-49-42(37)59-39(36)33-9-10-35(45)57-33)58-34(43(53)54)23-28-5-3-4-6-31(28)56-24-29-13-16-47-40(50-29)27-11-14-46-15-12-27/h3-16,25,34H,17-24H2,1-2H3,(H,53,54)/t34-/m1/s1.
What are the key properties of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid?
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 836.35 g/mol, XLogP of 7.85, 15 rotatable bonds, 1 hydrogen bond donors, and 13 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162644966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).