ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C54H55ClFN5O10S — CID 175808511

About ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 175808511) has the molecular formula C54H55ClFN5O10S and a molecular weight of 1020.58 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 175808511
• Molecular Formula: C54H55ClFN5O10S
• Molecular Weight: 1020.58 g/mol
• Exact Mass: 1019.33
• IUPAC Name: ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1cc(CN(CCO)C(=O)OC(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(C4OCCCO4)c(Cl)c3C)c12
• InChI: InChI=1S/C54H55ClFN5O10S/c1-7-66-51(63)43(70-49-45-44(38-18-19-40(46(55)32(38)2)52-67-25-10-26-68-52)47(72-50(45)59-31-58-49)34-14-16-36(56)17-15-34)28-35-27-33(29-61(23-24-62)53(64)71-54(3,4)5)13-20-41(35)69-30-37-21-22-57-48(60-37)39-11-8-9-12-42(39)65-6/h8-9,11-22,27,31,43,52,62H,7,10,23-26,28-30H2,1-6H3/t43-/m1/s1
• InChIKey: KTWYYGWFRQWWLB-VZUYHUTRSA-N
• XLogP: 10.89
• TPSA: 173.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.58
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 175808511) is ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(CN(CCO)C(=O)OC(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(C4OCCCO4)c(Cl)c3C)c12.

What is the InChIKey of ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is KTWYYGWFRQWWLB-VZUYHUTRSA-N. The full InChI is InChI=1S/C54H55ClFN5O10S/c1-7-66-51(63)43(70-49-45-44(38-18-19-40(46(55)32(38)2)52-67-25-10-26-68-52)47(72-50(45)59-31-58-49)34-14-16-36(56)17-15-34)28-35-27-33(29-61(23-24-62)53(64)71-54(3,4)5)13-20-41(35)69-30-37-21-22-57-48(60-37)39-11-8-9-12-42(39)65-6/h8-9,11-22,27,31,43,52,62H,7,10,23-26,28-30H2,1-6H3/t43-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1020.58 g/mol, XLogP of 10.89, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-[3-chloro-4-(1,3-dioxan-2-yl)-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 175808511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).