ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate

C45H51ClN6O6S — CID 140678082

About ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate

ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate (PubChem CID 140678082) has the molecular formula C45H51ClN6O6S and a molecular weight of 839.46 g/mol. Its IUPAC name is ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate
• PubChem CID: 140678082
• Molecular Formula: C45H51ClN6O6S
• Molecular Weight: 839.46 g/mol
• Exact Mass: 838.33
• IUPAC Name: ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate
• SMILES: CCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(O)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)OCC
• InChI: InChI=1S/C45H51ClN6O6S/c1-5-7-20-52-33(18-19-49-52)28-57-36-11-9-8-10-32(36)27-38(45(54)55-6-2)58-43-40-39(42(59-44(40)48-29-47-43)31-12-14-34(53)15-13-31)35-16-17-37(41(46)30(35)3)56-26-25-51-23-21-50(4)22-24-51/h8-19,29,38,53H,5-7,20-28H2,1-4H3/t38-/m1/s1
• InChIKey: DNCVKVDIYMLNJE-KXQOOQHDSA-N
• XLogP: 8.45
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.46
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The IUPAC name of ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate (CID 140678082) is ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate.

What is the SMILES notation for ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The canonical SMILES for ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate is CCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(O)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)OCC.

What is the InChIKey of ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The InChIKey is DNCVKVDIYMLNJE-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H51ClN6O6S/c1-5-7-20-52-33(18-19-49-52)28-57-36-11-9-8-10-32(36)27-38(45(54)55-6-2)58-43-40-39(42(59-44(40)48-29-47-43)31-12-14-34(53)15-13-31)35-16-17-37(41(46)30(35)3)56-26-25-51-23-21-50(4)22-24-51/h8-19,29,38,53H,5-7,20-28H2,1-4H3/t38-/m1/s1.

What are the key properties of ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate has a molecular weight of 839.46 g/mol, XLogP of 8.45, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate is sourced from PubChem (CID 140678082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).