tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

C42H49F4N5O4Si — CID 169131485

About tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 169131485) has the molecular formula C42H49F4N5O4Si and a molecular weight of 791.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 169131485
• Molecular Formula: C42H49F4N5O4Si
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.35
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C42H49F4N5O4Si/c1-24(2)56(25(3)4,26(5)6)18-14-30-33(43)12-11-27-19-29(54-23-53-10)20-31(35(27)30)36-34(44)21-32-38(37(36)45)48-40(46)49-39(32)50-16-17-51(28(22-50)13-15-47)41(52)55-42(7,8)9/h11-12,19-21,24-26,28H,13,16-17,22-23H2,1-10H3/t28-/m0/s1
• InChIKey: CKETTZPZRUNDOB-NDEPHWFRSA-N
• XLogP: 9.90
• TPSA: 100.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 169131485) is tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is CKETTZPZRUNDOB-NDEPHWFRSA-N. The full InChI is InChI=1S/C42H49F4N5O4Si/c1-24(2)56(25(3)4,26(5)6)18-14-30-33(43)12-11-27-19-29(54-23-53-10)20-31(35(27)30)36-34(44)21-32-38(37(36)45)48-40(46)49-39(32)50-16-17-51(28(22-50)13-15-47)41(52)55-42(7,8)9/h11-12,19-21,24-26,28H,13,16-17,22-23H2,1-10H3/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 791.96 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169131485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).