tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C37H45FN6O3Si — CID 151962996

About tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 151962996) has the molecular formula C37H45FN6O3Si and a molecular weight of 668.89 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 151962996
• Molecular Formula: C37H45FN6O3Si
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.33
• IUPAC Name: tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: C[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(C#C[Si](C)(C)C)cc3F)c2n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C37H45FN6O3Si/c1-26(29-11-9-28(10-12-29)24-42-17-19-43(20-18-42)36(46)47-37(2,3)4)40-35-39-23-30-14-15-33(45)44(34(30)41-35)25-31-13-8-27(22-32(31)38)16-21-48(5,6)7/h8-15,22-23,26H,17-20,24-25H2,1-7H3,(H,39,40,41)/t26-/m0/s1
• InChIKey: TZBCJFQSCZCCGC-SANMLTNESA-N
• XLogP: 6.43
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 151962996) is tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is C[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(C#C[Si](C)(C)C)cc3F)c2n1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is TZBCJFQSCZCCGC-SANMLTNESA-N. The full InChI is InChI=1S/C37H45FN6O3Si/c1-26(29-11-9-28(10-12-29)24-42-17-19-43(20-18-42)36(46)47-37(2,3)4)40-35-39-23-30-14-15-33(45)44(34(30)41-35)25-31-13-8-27(22-32(31)38)16-21-48(5,6)7/h8-15,22-23,26H,17-20,24-25H2,1-7H3,(H,39,40,41)/t26-/m0/s1.

What are the key properties of tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 668.89 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(1S)-1-[[8-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 151962996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).