tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

C48H59F3N6O3Si — CID 169131483

About tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 169131483) has the molecular formula C48H59F3N6O3Si and a molecular weight of 853.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[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-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 169131483
• Molecular Formula: C48H59F3N6O3Si
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.44
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)[Si](C#Cc1cccc2cccc(-c3c(F)cc4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C48H59F3N6O3Si/c1-30(2)61(31(3)4,32(5)6)24-18-34-14-10-13-33-15-11-16-37(40(33)34)41-39(50)25-38-43(42(41)51)53-45(59-29-48-19-12-21-56(48)27-35(49)26-48)54-44(38)55-22-23-57(36(28-55)17-20-52)46(58)60-47(7,8)9/h10-11,13-16,25,30-32,35-36H,12,17,19,21-23,26-29H2,1-9H3/t35-,36+,48+/m1/s1
• InChIKey: AGPIJOYSFSZASZ-JJZWMOOUSA-N
• XLogP: 10.59
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[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-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 169131483) is tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[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-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[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-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)[Si](C#Cc1cccc2cccc(-c3c(F)cc4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is AGPIJOYSFSZASZ-JJZWMOOUSA-N. The full InChI is InChI=1S/C48H59F3N6O3Si/c1-30(2)61(31(3)4,32(5)6)24-18-34-14-10-13-33-15-11-16-37(40(33)34)41-39(50)25-38-43(42(41)51)53-45(59-29-48-19-12-21-56(48)27-35(49)26-48)54-44(38)55-22-23-57(36(28-55)17-20-52)46(58)60-47(7,8)9/h10-11,13-16,25,30-32,35-36H,12,17,19,21-23,26-29H2,1-9H3/t35-,36+,48+/m1/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 853.12 g/mol, XLogP of 10.59, 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-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169131483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).