(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

C40H37ClF6N6O5S — CID 158338136

IUPAC(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
SMILESCC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C40H37ClF6N6O5S/c1-23-26(8-9-29(34(23)41)55-19-18-52-16-14-51(3)15-17-52)32-33-37(48-22-49-38(33)59-35(32)30-10-11-31(42)57-30)58-36(24(2)54)40(46,47)27-6-4-5-7-28(27)56-20-25-12-13-50-53(25)21-39(43,44)45/h4-13,22,36H,14-21H2,1-3H3/t36-/m0/s1
InChIKeyGQVIGVKYGGYFFQ-BHVANESWSA-N
MW863.28 g/mol
LogP8.81
Rot. Bonds15

About (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

(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 (PubChem CID 158338136) has the molecular formula C40H37ClF6N6O5S and a molecular weight of 863.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158338136
Molecular FormulaC40H37ClF6N6O5S
Molecular Weight863.28 g/mol
Exact Mass862.21
IUPAC Name(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
SMILESCC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C40H37ClF6N6O5S/c1-23-26(8-9-29(34(23)41)55-19-18-52-16-14-51(3)15-17-52)32-33-37(48-22-49-38(33)59-35(32)30-10-11-31(42)57-30)58-36(24(2)54)40(46,47)27-6-4-5-7-28(27)56-20-25-12-13-50-53(25)21-39(43,44)45/h4-13,22,36H,14-21H2,1-3H3/t36-/m0/s1
InChIKeyGQVIGVKYGGYFFQ-BHVANESWSA-N
XLogP8.81
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.28
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is GQVIGVKYGGYFFQ-BHVANESWSA-N. The full InChI is InChI=1S/C40H37ClF6N6O5S/c1-23-26(8-9-29(34(23)41)55-19-18-52-16-14-51(3)15-17-52)32-33-37(48-22-49-38(33)59-35(32)30-10-11-31(42)57-30)58-36(24(2)54)40(46,47)27-6-4-5-7-28(27)56-20-25-12-13-50-53(25)21-39(43,44)45/h4-13,22,36H,14-21H2,1-3H3/t36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 863.28 g/mol, XLogP of 8.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).