2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid

C40H39ClFN5O6 — CID 175658455

IUPAC2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid
SMILESCCOc1nc2ccccc2cc1CC(Oc1ncnc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C40H39ClFN5O6/c1-4-50-37-27(21-26-7-5-6-8-30(26)45-37)22-32(40(48)49)52-38-34-33(36(53-39(34)44-23-43-38)25-9-11-28(42)12-10-25)29-13-14-31(35(41)24(29)2)51-20-19-47-17-15-46(3)16-18-47/h5-14,21,23,32H,4,15-20,22H2,1-3H3,(H,48,49)
InChIKeyHKTMYTKHKGKQOV-UHFFFAOYSA-N
MW740.23 g/mol
LogP7.31
Rot. Bonds13

About 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid (PubChem CID 175658455) has the molecular formula C40H39ClFN5O6 and a molecular weight of 740.23 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid
PubChem CID175658455
Molecular FormulaC40H39ClFN5O6
Molecular Weight740.23 g/mol
Exact Mass739.26
IUPAC Name2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid
SMILESCCOc1nc2ccccc2cc1CC(Oc1ncnc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C40H39ClFN5O6/c1-4-50-37-27(21-26-7-5-6-8-30(26)45-37)22-32(40(48)49)52-38-34-33(36(53-39(34)44-23-43-38)25-9-11-28(42)12-10-25)29-13-14-31(35(41)24(29)2)51-20-19-47-17-15-46(3)16-18-47/h5-14,21,23,32H,4,15-20,22H2,1-3H3,(H,48,49)
InChIKeyHKTMYTKHKGKQOV-UHFFFAOYSA-N
XLogP7.31
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.23
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-chlorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 175659501
(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
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 163725368
2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid
CID 138706373
(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-[[2-(2-methylphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162653128
(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-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162665022
2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)furo[3,2-c]pyridin-4-yl]sulfanyl-3-(2-methoxyphenyl)propanoic acid
CID 175659135
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(dimethylcarbamoyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 118156992
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-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324906
(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-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162676858
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-[[2-(3-sulfinooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155335788
3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
CID 138592357

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid?
The IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid (CID 175658455) is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid?
The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid is CCOc1nc2ccccc2cc1CC(Oc1ncnc2oc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.
What is the InChIKey of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid?
The InChIKey is HKTMYTKHKGKQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN5O6/c1-4-50-37-27(21-26-7-5-6-8-30(26)45-37)22-32(40(48)49)52-38-34-33(36(53-39(34)44-23-43-38)25-9-11-28(42)12-10-25)29-13-14-31(35(41)24(29)2)51-20-19-47-17-15-46(3)16-18-47/h5-14,21,23,32H,4,15-20,22H2,1-3H3,(H,48,49).
What are the key properties of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid?
2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid has a molecular weight of 740.23 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-(2-ethoxyquinolin-3-yl)propanoic acid is sourced from PubChem (CID 175658455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).