[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate

C34H35N5O7 — CID 172874196

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate (PubChem CID 172874196) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate
• PubChem CID: 172874196
• Molecular Formula: C34H35N5O7
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
• InChI: InChI=1S/C34H35N5O7/c1-3-24(4-2)33(42)43-19-26-30(44-28(40)17-22-11-7-5-8-12-22)31(45-29(41)18-23-13-9-6-10-14-23)34(20-35,46-26)27-16-15-25-32(36)37-21-38-39(25)27/h5-16,21,24,26,30-31H,3-4,17-19H2,1-2H3,(H2,36,37,38)
• InChIKey: QACMDBZSAVJLPS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 168.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate (CID 172874196) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate is CCC(CC)C(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate?

The InChIKey is QACMDBZSAVJLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O7/c1-3-24(4-2)33(42)43-19-26-30(44-28(40)17-22-11-7-5-8-12-22)31(45-29(41)18-23-13-9-6-10-14-23)34(20-35,46-26)27-16-15-25-32(36)37-21-38-39(25)27/h5-16,21,24,26,30-31H,3-4,17-19H2,1-2H3,(H2,36,37,38).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate has a molecular weight of 625.68 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate is sourced from PubChem (CID 172874196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).