tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate

C58H74FN9O6Si2 — CID 166492370

IUPACtert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C58H74FN9O6Si2/c1-39(63-52(69)53-64-54(65-74-53)56(2,3)4)44-33-47(59)45(32-40(44)36-72-76(58(8,9)10,42-20-16-14-17-21-42)43-22-18-15-19-23-43)50-46-34-49(68(51(46)62-37-61-50)38-71-30-31-75(11,12)13)48-25-24-41(35-60-48)66-26-28-67(29-27-66)55(70)73-57(5,6)7/h14-25,32-35,37,39H,26-31,36,38H2,1-13H3,(H,63,69)/t39-/m1/s1
InChIKeyJMNFREVIBJXWTC-LDLOPFEMSA-N
MW1068.46 g/mol
LogP10.92
Rot. Bonds16

About tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166492370) has the molecular formula C58H74FN9O6Si2 and a molecular weight of 1068.46 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166492370
Molecular FormulaC58H74FN9O6Si2
Molecular Weight1068.46 g/mol
Exact Mass1067.53
IUPAC Nametert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESC[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C58H74FN9O6Si2/c1-39(63-52(69)53-64-54(65-74-53)56(2,3)4)44-33-47(59)45(32-40(44)36-72-76(58(8,9)10,42-20-16-14-17-21-42)43-22-18-15-19-23-43)50-46-34-49(68(51(46)62-37-61-50)38-71-30-31-75(11,12)13)48-25-24-41(35-60-48)66-26-28-67(29-27-66)55(70)73-57(5,6)7/h14-25,32-35,37,39H,26-31,36,38H2,1-13H3,(H,63,69)/t39-/m1/s1
InChIKeyJMNFREVIBJXWTC-LDLOPFEMSA-N
XLogP10.92
TPSA162.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.46
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 166492370) is tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1cc(F)c(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn2)n3COCC[Si](C)(C)C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JMNFREVIBJXWTC-LDLOPFEMSA-N. The full InChI is InChI=1S/C58H74FN9O6Si2/c1-39(63-52(69)53-64-54(65-74-53)56(2,3)4)44-33-47(59)45(32-40(44)36-72-76(58(8,9)10,42-20-16-14-17-21-42)43-22-18-15-19-23-43)50-46-34-49(68(51(46)62-37-61-50)38-71-30-31-75(11,12)13)48-25-24-41(35-60-48)66-26-28-67(29-27-66)55(70)73-57(5,6)7/h14-25,32-35,37,39H,26-31,36,38H2,1-13H3,(H,63,69)/t39-/m1/s1.
What are the key properties of tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1068.46 g/mol, XLogP of 10.92, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166492370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).