(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

C40H41ClF2N6O5S — CID 160788704

About (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

(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 (PubChem CID 160788704) has the molecular formula C40H41ClF2N6O5S and a molecular weight of 791.32 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160788704
• Molecular Formula: C40H41ClF2N6O5S
• Molecular Weight: 791.32 g/mol
• Exact Mass: 790.25
• IUPAC Name: (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
• SMILES: CCn1nccc1COc1ccccc1[C@H](F)[C@@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(C)=O
• InChI: InChI=1S/C40H41ClF2N6O5S/c1-5-49-26(14-15-46-49)22-52-29-9-7-6-8-28(29)36(43)37(25(3)50)54-39-34-33(38(31-12-13-32(42)53-31)55-40(34)45-23-44-39)27-10-11-30(35(41)24(27)2)51-21-20-48-18-16-47(4)17-19-48/h6-15,23,36-37H,5,16-22H2,1-4H3/t36-,37-/m0/s1
• InChIKey: SBODFGCEYDYBOC-BCRBLDSWSA-N
• XLogP: 8.19
• TPSA: 107.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.32
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCn1nccc1COc1ccccc1[C@H](F)[C@@H](Oc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(C)=O.

What is the InChIKey of (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?

The InChIKey is SBODFGCEYDYBOC-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H41ClF2N6O5S/c1-5-49-26(14-15-46-49)22-52-29-9-7-6-8-28(29)36(43)37(25(3)50)54-39-34-33(38(31-12-13-32(42)53-31)55-40(34)45-23-44-39)27-10-11-30(35(41)24(27)2)51-21-20-48-18-16-47(4)17-19-48/h6-15,23,36-37H,5,16-22H2,1-4H3/t36-,37-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 791.32 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160788704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).