[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid

C24H35N5O8 — CID 169174211

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid (PubChem CID 169174211) has the molecular formula C24H35N5O8 and a molecular weight of 521.57 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
• PubChem CID: 169174211
• Molecular Formula: C24H35N5O8
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.25
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
• SMILES: C#N.CC(C)OC(=O)OCC1CCC(c2ccc3c(N)ncnn23)O1.O=C(O)CCCCCCC(=O)O
• InChI: InChI=1S/C15H20N4O4.C8H14O4.CHN/c1-9(2)22-15(20)21-7-10-3-6-13(23-10)11-4-5-12-14(16)17-8-18-19(11)12;9-7(10)5-3-1-2-4-6-8(11)12;1-2/h4-5,8-10,13H,3,6-7H2,1-2H3,(H2,16,17,18);1-6H2,(H,9,10)(H,11,12);1H
• InChIKey: ULNPZPWRSHMRQD-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 199.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid (CID 169174211) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid is C#N.CC(C)OC(=O)OCC1CCC(c2ccc3c(N)ncnn23)O1.O=C(O)CCCCCCC(=O)O.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid?

The InChIKey is ULNPZPWRSHMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4.C8H14O4.CHN/c1-9(2)22-15(20)21-7-10-3-6-13(23-10)11-4-5-12-14(16)17-8-18-19(11)12;9-7(10)5-3-1-2-4-6-8(11)12;1-2/h4-5,8-10,13H,3,6-7H2,1-2H3,(H2,16,17,18);1-6H2,(H,9,10)(H,11,12);1H.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid has a molecular weight of 521.57 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid is sourced from PubChem (CID 169174211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).