tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C26H43N5O3Si — CID 153450172

About tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 153450172) has the molecular formula C26H43N5O3Si and a molecular weight of 501.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 153450172
• Molecular Formula: C26H43N5O3Si
• Molecular Weight: 501.75 g/mol
• Exact Mass: 501.31
• IUPAC Name: tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncnc3c2c(CC2CC2)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C26H43N5O3Si/c1-26(2,3)34-25(32)30-11-7-8-21(16-30)29-23-22-20(14-19-9-10-19)15-31(24(22)28-17-27-23)18-33-12-13-35(4,5)6/h15,17,19,21H,7-14,16,18H2,1-6H3,(H,27,28,29)/t21-/m1/s1
• InChIKey: GEOBABOBPITSHA-OAQYLSRUSA-N
• XLogP: 5.51
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.75
LogP ≤ 5	5.51
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 (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 153450172) is tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncnc3c2c(CC2CC2)cn3COCC[Si](C)(C)C)C1.

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

The InChIKey is GEOBABOBPITSHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H43N5O3Si/c1-26(2,3)34-25(32)30-11-7-8-21(16-30)29-23-22-20(14-19-9-10-19)15-31(24(22)28-17-27-23)18-33-12-13-35(4,5)6/h15,17,19,21H,7-14,16,18H2,1-6H3,(H,27,28,29)/t21-/m1/s1.

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

tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 501.75 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 153450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).