tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate

C22H35BrClN5O3Si — CID 175796446

About tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 175796446) has the molecular formula C22H35BrClN5O3Si and a molecular weight of 561.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 175796446
• Molecular Formula: C22H35BrClN5O3Si
• Molecular Weight: 561.00 g/mol
• Exact Mass: 559.14
• IUPAC Name: tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](Nc2nc(Cl)nc3c2c(Br)cn3COCC[Si](C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H35BrClN5O3Si/c1-14-10-15(11-29(14)21(30)32-22(2,3)4)25-18-17-16(23)12-28(19(17)27-20(24)26-18)13-31-8-9-33(5,6)7/h12,14-15H,8-11,13H2,1-7H3,(H,25,26,27)/t14-,15+/m0/s1
• InChIKey: BITFHHQBCZVGBX-LSDHHAIUSA-N
• XLogP: 5.97
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate (CID 175796446) is tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](Nc2nc(Cl)nc3c2c(Br)cn3COCC[Si](C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is BITFHHQBCZVGBX-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H35BrClN5O3Si/c1-14-10-15(11-29(14)21(30)32-22(2,3)4)25-18-17-16(23)12-28(19(17)27-20(24)26-18)13-31-8-9-33(5,6)7/h12,14-15H,8-11,13H2,1-7H3,(H,25,26,27)/t14-,15+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 561.00 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175796446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).