ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate

C45H48ClFN6O7S — CID 131742941

IUPACethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(OC)n1)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12
InChIInChI=1S/C45H48ClFN6O7S/c1-6-57-44(54)37(24-29-9-7-8-10-35(29)59-26-32-15-16-48-45(51-32)56-5)60-42-39-38(41(61-43(39)50-27-49-42)30-11-13-34(47)31(23-30)25-55-4)33-12-14-36(40(46)28(33)2)58-22-21-53-19-17-52(3)18-20-53/h7-16,23,27,37H,6,17-22,24-26H2,1-5H3/t37-/m1/s1
InChIKeyFQSMQPDMTMXLJB-DIPNUNPCSA-N
MW871.43 g/mol
LogP7.83
Rot. Bonds18

About ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate

ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 131742941) has the molecular formula C45H48ClFN6O7S and a molecular weight of 871.43 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate
PubChem CID131742941
Molecular FormulaC45H48ClFN6O7S
Molecular Weight871.43 g/mol
Exact Mass870.30
IUPAC Nameethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(OC)n1)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12
InChIInChI=1S/C45H48ClFN6O7S/c1-6-57-44(54)37(24-29-9-7-8-10-35(29)59-26-32-15-16-48-45(51-32)56-5)60-42-39-38(41(61-43(39)50-27-49-42)30-11-13-34(47)31(23-30)25-55-4)33-12-14-36(40(46)28(33)2)58-22-21-53-19-17-52(3)18-20-53/h7-16,23,27,37H,6,17-22,24-26H2,1-5H3/t37-/m1/s1
InChIKeyFQSMQPDMTMXLJB-DIPNUNPCSA-N
XLogP7.83
TPSA130.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.43
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate (CID 131742941) is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCc1ccnc(OC)n1)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12.
What is the InChIKey of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is FQSMQPDMTMXLJB-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H48ClFN6O7S/c1-6-57-44(54)37(24-29-9-7-8-10-35(29)59-26-32-15-16-48-45(51-32)56-5)60-42-39-38(41(61-43(39)50-27-49-42)30-11-13-34(47)31(23-30)25-55-4)33-12-14-36(40(46)28(33)2)58-22-21-53-19-17-52(3)18-20-53/h7-16,23,27,37H,6,17-22,24-26H2,1-5H3/t37-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate?
ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 871.43 g/mol, XLogP of 7.83, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 131742941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).