ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C76H79Cl2FN6O11Si — CID 140964142

About ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 140964142) has the molecular formula C76H79Cl2FN6O11Si and a molecular weight of 1370.49 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 140964142
• Molecular Formula: C76H79Cl2FN6O11Si
• Molecular Weight: 1370.49 g/mol
• Exact Mass: 1368.49
• IUPAC Name: ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2oc(-c3ccc(F)cc3)c(-c3cc(Cl)c(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)CN4CCN(C)CC4)c(Cl)c3)c12
• InChI: InChI=1S/C76H79Cl2FN6O11Si/c1-11-90-74(86)66(44-50-41-59(96-97(9,10)75(2,3)4)33-34-64(50)91-46-56-35-36-80-71(83-56)61-19-15-16-20-65(61)89-8)94-72-68-67(69(95-73(68)82-48-81-72)49-21-27-55(79)28-22-49)51-42-62(77)70(63(78)43-51)93-60(45-85-39-37-84(5)38-40-85)47-92-76(52-17-13-12-14-18-52,53-23-29-57(87-6)30-24-53)54-25-31-58(88-7)32-26-54/h12-36,41-43,48,60,66H,11,37-40,44-47H2,1-10H3/t60-,66+/m0/s1
• InChIKey: QGGHMOPTNBIYBO-BMJUFUPGSA-N
• XLogP: 16.01
• TPSA: 171.32 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.49
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 140964142) is ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2oc(-c3ccc(F)cc3)c(-c3cc(Cl)c(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)CN4CCN(C)CC4)c(Cl)c3)c12.

What is the InChIKey of ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is QGGHMOPTNBIYBO-BMJUFUPGSA-N. The full InChI is InChI=1S/C76H79Cl2FN6O11Si/c1-11-90-74(86)66(44-50-41-59(96-97(9,10)75(2,3)4)33-34-64(50)91-46-56-35-36-80-71(83-56)61-19-15-16-20-65(61)89-8)94-72-68-67(69(95-73(68)82-48-81-72)49-21-27-55(79)28-22-49)51-42-62(77)70(63(78)43-51)93-60(45-85-39-37-84(5)38-40-85)47-92-76(52-17-13-12-14-18-52,53-23-29-57(87-6)30-24-53)54-25-31-58(88-7)32-26-54/h12-36,41-43,48,60,66H,11,37-40,44-47H2,1-10H3/t60-,66+/m0/s1.

What are the key properties of ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1370.49 g/mol, XLogP of 16.01, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-[4-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methylpiperazin-1-yl)propan-2-yl]oxy-3,5-dichlorophenyl]-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 140964142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).