5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine

C24H24ClFN4O2S — CID 135340128

IUPAC5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine
SMILESCc1c(-c2c(-c3ccco3)sc3ncnc(F)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24ClFN4O2S/c1-15-16(5-6-17(21(15)25)32-13-11-30-9-7-29(2)8-10-30)19-20-23(26)27-14-28-24(20)33-22(19)18-4-3-12-31-18/h3-6,12,14H,7-11,13H2,1-2H3
InChIKeyXTFVBNPFQSLGRE-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.35
Rot. Bonds6

About 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine

5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine (PubChem CID 135340128) has the molecular formula C24H24ClFN4O2S and a molecular weight of 487.00 g/mol. Its IUPAC name is 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine
PubChem CID135340128
Molecular FormulaC24H24ClFN4O2S
Molecular Weight487.00 g/mol
Exact Mass486.13
IUPAC Name5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine
SMILESCc1c(-c2c(-c3ccco3)sc3ncnc(F)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24ClFN4O2S/c1-15-16(5-6-17(21(15)25)32-13-11-30-9-7-29(2)8-10-30)19-20-23(26)27-14-28-24(20)33-22(19)18-4-3-12-31-18/h3-6,12,14H,7-11,13H2,1-2H3
InChIKeyXTFVBNPFQSLGRE-UHFFFAOYSA-N
XLogP5.35
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
CID 118157140
ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
CID 140678088
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
(3S)-3-[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-4,4-difluoro-4-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]butan-2-one
CID 158338136
(3S,4R)-3-[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-4-deuterio-4-[2-[dideuterio-(2-ethylpyrazol-3-yl)methoxy]phenyl]butan-2-one
CID 160554498
(3S,4S)-3-[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-4-[2-[(2-ethylpyrazol-3-yl)methoxy]phenyl]-4-fluorobutan-2-one
CID 160788704
(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
ethyl 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-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232875
ethyl (2S)-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-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232775
(2S)-2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324815
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]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135340115
(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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine (CID 135340128) is 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine is Cc1c(-c2c(-c3ccco3)sc3ncnc(F)c23)ccc(OCCN2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine?
The InChIKey is XTFVBNPFQSLGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2S/c1-15-16(5-6-17(21(15)25)32-13-11-30-9-7-29(2)8-10-30)19-20-23(26)27-14-28-24(20)33-22(19)18-4-3-12-31-18/h3-6,12,14H,7-11,13H2,1-2H3.
What are the key properties of 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine?
5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine has a molecular weight of 487.00 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-fluoro-6-(furan-2-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 135340128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).