ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate

C52H61ClF4N6O8SSi — CID 140964285

About ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate

ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate (PubChem CID 140964285) has the molecular formula C52H61ClF4N6O8SSi and a molecular weight of 1069.69 g/mol. Its IUPAC name is ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate
• PubChem CID: 140964285
• Molecular Formula: C52H61ClF4N6O8SSi
• Molecular Weight: 1069.69 g/mol
• Exact Mass: 1068.37
• IUPAC Name: ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate
• SMILES: CCOC(=O)C(Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@@H](CO)CN4CCN(C)CC4)c(Cl)c3C)c12
• InChI: InChI=1S/C52H61ClF4N6O8SSi/c1-9-66-49(65)42(27-34-26-37(71-73(7,8)51(3,4)5)14-16-40(34)68-30-36-18-20-58-50(61-36)67-25-19-52(55,56)57)70-47-44-43(46(72-48(44)60-31-59-47)33-10-12-35(54)13-11-33)39-15-17-41(45(53)32(39)2)69-38(29-64)28-63-23-21-62(6)22-24-63/h10-18,20,26,31,38,42,64H,9,19,21-25,27-30H2,1-8H3/t38-,42?/m1/s1
• InChIKey: BTWDYBJTEHUGNB-XKXZFCBOSA-N
• XLogP: 10.75
• TPSA: 150.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.69
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The IUPAC name of ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate (CID 140964285) is ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate.

What is the SMILES notation for ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The canonical SMILES for ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate is CCOC(=O)C(Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(OCCC(F)(F)F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@@H](CO)CN4CCN(C)CC4)c(Cl)c3C)c12.

What is the InChIKey of ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

The InChIKey is BTWDYBJTEHUGNB-XKXZFCBOSA-N. The full InChI is InChI=1S/C52H61ClF4N6O8SSi/c1-9-66-49(65)42(27-34-26-37(71-73(7,8)51(3,4)5)14-16-40(34)68-30-36-18-20-58-50(61-36)67-25-19-52(55,56)57)70-47-44-43(46(72-48(44)60-31-59-47)33-10-12-35(54)13-11-33)39-15-17-41(45(53)32(39)2)69-38(29-64)28-63-23-21-62(6)22-24-63/h10-18,20,26,31,38,42,64H,9,19,21-25,27-30H2,1-8H3/t38-,42?/m1/s1.

What are the key properties of ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate?

ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate has a molecular weight of 1069.69 g/mol, XLogP of 10.75, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(3,3,3-trifluoropropoxy)pyrimidin-4-yl]methoxy]phenyl]-2-[5-[3-chloro-4-[(2R)-1-hydroxy-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoate is sourced from PubChem (CID 140964285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).