ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate

C28H32N5O5P — CID 145074550

About ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate (PubChem CID 145074550) has the molecular formula C28H32N5O5P and a molecular weight of 549.57 g/mol. Its IUPAC name is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate
• PubChem CID: 145074550
• Molecular Formula: C28H32N5O5P
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.21
• IUPAC Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)NP(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1
• InChI: InChI=1S/C28H32N5O5P/c1-2-35-28(34)23(17-20-9-5-3-6-10-20)32-39(38-21-11-7-4-8-12-21)36-18-22-13-16-26(37-22)24-14-15-25-27(29)30-19-31-33(24)25/h3-12,14-15,19,22-23,26,32H,2,13,16-18H2,1H3,(H2,29,30,31)
• InChIKey: WYCVAYOEXADNKM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate (CID 145074550) is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NP(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1.

What is the InChIKey of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate?

The InChIKey is WYCVAYOEXADNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N5O5P/c1-2-35-28(34)23(17-20-9-5-3-6-10-20)32-39(38-21-11-7-4-8-12-21)36-18-22-13-16-26(37-22)24-14-15-25-27(29)30-19-31-33(24)25/h3-12,14-15,19,22-23,26,32H,2,13,16-18H2,1H3,(H2,29,30,31).

What are the key properties of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate?

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate has a molecular weight of 549.57 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 145074550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).