[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate

C25H31N5O5Si — CID 169174638

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 169174638) has the molecular formula C25H31N5O5Si and a molecular weight of 509.64 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate
• PubChem CID: 169174638
• Molecular Formula: C25H31N5O5Si
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.21
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(COC(=O)c2ccccc2)[C@H]1O
• InChI: InChI=1S/C25H31N5O5Si/c1-24(2,3)36(4,5)35-20-19(17-11-12-18-22(27)28-15-29-30(17)18)34-25(13-26,21(20)31)14-33-23(32)16-9-7-6-8-10-16/h6-12,15,19-21,31H,14H2,1-5H3,(H2,27,28,29)/t19-,20-,21-,25+/m0/s1
• InChIKey: YSRHIGOUAKAUJY-AIFLQVKLSA-N
• XLogP: 3.25
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate (CID 169174638) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(COC(=O)c2ccccc2)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate?

The InChIKey is YSRHIGOUAKAUJY-AIFLQVKLSA-N. The full InChI is InChI=1S/C25H31N5O5Si/c1-24(2,3)36(4,5)35-20-19(17-11-12-18-22(27)28-15-29-30(17)18)34-25(13-26,21(20)31)14-33-23(32)16-9-7-6-8-10-16/h6-12,15,19-21,31H,14H2,1-5H3,(H2,27,28,29)/t19-,20-,21-,25+/m0/s1.

What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 509.64 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 169174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).