(2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid

C36H39F2N5O2Si — CID 174057649

About (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 174057649) has the molecular formula C36H39F2N5O2Si and a molecular weight of 639.82 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 174057649
• Molecular Formula: C36H39F2N5O2Si
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.28
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: CC(C)[Si](C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)O)[C@@H](CC#N)C5)nc(F)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C36H39F2N5O2Si/c1-22(2)46(23(3)4,24(5)6)20-16-26-10-7-9-25-11-8-12-28(31(25)26)29-13-14-30-33(32(29)37)40-35(38)41-34(30)42-18-19-43(36(44)45)27(21-42)15-17-39/h7-14,22-24,27H,15,18-19,21H2,1-6H3,(H,44,45)/t27-/m0/s1
• InChIKey: MHDYHXRPTRVZOZ-MHZLTWQESA-N
• XLogP: 8.38
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid (CID 174057649) is (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid is CC(C)[Si](C#Cc1cccc2cccc(-c3ccc4c(N5CCN(C(=O)O)[C@@H](CC#N)C5)nc(F)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is MHDYHXRPTRVZOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C36H39F2N5O2Si/c1-22(2)46(23(3)4,24(5)6)20-16-26-10-7-9-25-11-8-12-28(31(25)26)29-13-14-30-33(32(29)37)40-35(38)41-34(30)42-18-19-43(36(44)45)27(21-42)15-17-39/h7-14,22-24,27H,15,18-19,21H2,1-6H3,(H,44,45)/t27-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 639.82 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2,8-difluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174057649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).