tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

C46H50ClN5O5Si — CID 140846359

About tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 140846359) has the molecular formula C46H50ClN5O5Si and a molecular weight of 816.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 140846359
• Molecular Formula: C46H50ClN5O5Si
• Molecular Weight: 816.48 g/mol
• Exact Mass: 815.33
• IUPAC Name: tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C46H50ClN5O5Si/c1-45(2,3)57-44(54)52-28-31(24-32(52)29-55-58(46(4,5)6,35-18-12-8-13-19-35)36-20-14-9-15-21-36)26-48-42-40-38(27-49-43(40)51-30-50-42)41(53)37-23-22-34(25-39(37)47)56-33-16-10-7-11-17-33/h7-23,25,27,30-32H,24,26,28-29H2,1-6H3,(H2,48,49,50,51)/t31-,32-/m0/s1
• InChIKey: XYXCBWZBKBCSRU-ACHIHNKUSA-N
• XLogP: 9.25
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.48
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 140846359) is tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is XYXCBWZBKBCSRU-ACHIHNKUSA-N. The full InChI is InChI=1S/C46H50ClN5O5Si/c1-45(2,3)57-44(54)52-28-31(24-32(52)29-55-58(46(4,5)6,35-18-12-8-13-19-35)36-20-14-9-15-21-36)26-48-42-40-38(27-49-43(40)51-30-50-42)41(53)37-23-22-34(25-39(37)47)56-33-16-10-7-11-17-33/h7-23,25,27,30-32H,24,26,28-29H2,1-6H3,(H2,48,49,50,51)/t31-,32-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 816.48 g/mol, XLogP of 9.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140846359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).