ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

C27H35N6O6P — CID 166914480

About ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (PubChem CID 166914480) has the molecular formula C27H35N6O6P and a molecular weight of 570.59 g/mol. Its IUPAC name is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166914480
• Molecular Formula: C27H35N6O6P
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.24
• IUPAC Name: ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)C(C)NP(=O)(OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H35N6O6P/c1-6-36-25(34)18(2)32-40(35,39-20-9-7-19(8-10-20)26(3,4)5)37-15-21-13-14-27(16-28,38-21)23-12-11-22-24(29)30-17-31-33(22)23/h7-12,17-18,21H,6,13-15H2,1-5H3,(H,32,35)(H2,29,30,31)
• InChIKey: QIKSFCQEFWQGMI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate (CID 166914480) is ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is QIKSFCQEFWQGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N6O6P/c1-6-36-25(34)18(2)32-40(35,39-20-9-7-19(8-10-20)26(3,4)5)37-15-21-13-14-27(16-28,38-21)23-12-11-22-24(29)30-17-31-33(22)23/h7-12,17-18,21H,6,13-15H2,1-5H3,(H,32,35)(H2,29,30,31).

What are the key properties of ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate?

ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 570.59 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).