N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C40H40F3N5O6Si — CID 162774675

About N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 162774675) has the molecular formula C40H40F3N5O6Si and a molecular weight of 771.87 g/mol. Its IUPAC name is N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 162774675
• Molecular Formula: C40H40F3N5O6Si
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.27
• IUPAC Name: N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)COc4ccccc4)ncnc32)C[C@H]1O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H40F3N5O6Si/c1-39(2,3)55(29-17-9-5-10-18-29,30-19-11-6-12-20-30)53-24-32-31(49)22-34(54-32)48-23-27(14-13-21-44-38(51)40(41,42)43)35-36(45-26-46-37(35)48)47-33(50)25-52-28-15-7-4-8-16-28/h4-12,15-20,23,26,31-32,34,49H,21-22,24-25H2,1-3H3,(H,44,51)(H,45,46,47,50)/t31-,32-,34-/m1/s1
• InChIKey: NEFJNMJQNWLTEK-JBIUIVRGSA-N
• XLogP: 4.70
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 162774675) is N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)COc4ccccc4)ncnc32)C[C@H]1O)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The InChIKey is NEFJNMJQNWLTEK-JBIUIVRGSA-N. The full InChI is InChI=1S/C40H40F3N5O6Si/c1-39(2,3)55(29-17-9-5-10-18-29,30-19-11-6-12-20-30)53-24-32-31(49)22-34(54-32)48-23-27(14-13-21-44-38(51)40(41,42)43)35-36(45-26-46-37(35)48)47-33(50)25-52-28-15-7-4-8-16-28/h4-12,15-20,23,26,31-32,34,49H,21-22,24-25H2,1-3H3,(H,44,51)(H,45,46,47,50)/t31-,32-,34-/m1/s1.

What are the key properties of N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 771.87 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162774675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).