[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate

C26H31N5O6 — CID 170232247

About [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate

[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate (PubChem CID 170232247) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate
• PubChem CID: 170232247
• Molecular Formula: C26H31N5O6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.23
• IUPAC Name: [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate
• SMILES: CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C#N)(COCCc1ccccc1)OC
• InChI: InChI=1S/C26H31N5O6/c1-4-21(32)36-23(19-11-12-20-25(28)29-17-30-31(19)20)24(37-22(33)5-2)26(15-27,34-3)16-35-14-13-18-9-7-6-8-10-18/h6-12,17,23-24H,4-5,13-14,16H2,1-3H3,(H2,28,29,30)/t23-,24-,26+/m0/s1
• InChIKey: CSVBZOPKWVSLHS-KYPHJKQUSA-N
• XLogP: 2.80
• TPSA: 151.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
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 [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate?

The IUPAC name of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate (CID 170232247) is [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate.

What is the SMILES notation for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate?

The canonical SMILES for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate is CCC(=O)O[C@@H](c1ccc2c(N)ncnn12)[C@H](OC(=O)CC)[C@@](C#N)(COCCc1ccccc1)OC.

What is the InChIKey of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate?

The InChIKey is CSVBZOPKWVSLHS-KYPHJKQUSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-4-21(32)36-23(19-11-12-20-25(28)29-17-30-31(19)20)24(37-22(33)5-2)26(15-27,34-3)16-35-14-13-18-9-7-6-8-10-18/h6-12,17,23-24H,4-5,13-14,16H2,1-3H3,(H2,28,29,30)/t23-,24-,26+/m0/s1.

What are the key properties of [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate?

[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate has a molecular weight of 509.56 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate is sourced from PubChem (CID 170232247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).