(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

C40H42ClFN6O5S — CID 160554498

About (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

(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 (PubChem CID 160554498) has the molecular formula C40H42ClFN6O5S and a molecular weight of 776.35 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160554498
• Molecular Formula: C40H42ClFN6O5S
• Molecular Weight: 776.35 g/mol
• Exact Mass: 775.28
• IUPAC Name: (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
• SMILES: [2H][C@H](c1ccccc1OC([2H])([2H])c1ccnn1CC)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(C)=O
• InChI: InChI=1S/C40H42ClFN6O5S/c1-5-48-28(14-15-45-48)23-51-30-9-7-6-8-27(30)22-33(26(3)49)53-39-36-35(38(32-12-13-34(42)52-32)54-40(36)44-24-43-39)29-10-11-31(37(41)25(29)2)50-21-20-47-18-16-46(4)17-19-47/h6-15,24,33H,5,16-23H2,1-4H3/t33-/m0/s1/i22D,23D2/t22-,33+/m1
• InChIKey: QYMRRBRQGIUFAA-AWSBMGPHSA-N
• XLogP: 7.72
• TPSA: 107.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.35
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [2H][C@H](c1ccccc1OC([2H])([2H])c1ccnn1CC)[C@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(C)=O.

What is the InChIKey of (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?

The InChIKey is QYMRRBRQGIUFAA-AWSBMGPHSA-N. The full InChI is InChI=1S/C40H42ClFN6O5S/c1-5-48-28(14-15-45-48)23-51-30-9-7-6-8-27(30)22-33(26(3)49)53-39-36-35(38(32-12-13-34(42)52-32)54-40(36)44-24-43-39)29-10-11-31(37(41)25(29)2)50-21-20-47-18-16-46(4)17-19-47/h6-15,24,33H,5,16-23H2,1-4H3/t33-/m0/s1/i22D,23D2/t22-,33+/m1.

What are the key properties of (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?

(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 has a molecular weight of 776.35 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160554498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).