cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H38N5O5P — CID 145074534

About cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 145074534) has the molecular formula C27H38N5O5P and a molecular weight of 543.61 g/mol. Its IUPAC name is cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 145074534
• Molecular Formula: C27H38N5O5P
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.26
• IUPAC Name: cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC1CCC(c2ccc3c(N)ncnn23)O1.COP(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1
• InChI: InChI=1S/C16H24NO4P.C11H14N4O/c1-13(16(18)20-14-9-5-3-6-10-14)17-22(19-2)21-15-11-7-4-8-12-15;1-7-2-5-10(16-7)8-3-4-9-11(12)13-6-14-15(8)9/h4,7-8,11-14,17H,3,5-6,9-10H2,1-2H3;3-4,6-7,10H,2,5H2,1H3,(H2,12,13,14)
• InChIKey: RQLQAGLEVBEHBE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.34
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 cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 145074534) is cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1CCC(c2ccc3c(N)ncnn23)O1.COP(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1.

What is the InChIKey of cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is RQLQAGLEVBEHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO4P.C11H14N4O/c1-13(16(18)20-14-9-5-3-6-10-14)17-22(19-2)21-15-11-7-4-8-12-15;1-7-2-5-10(16-7)8-3-4-9-11(12)13-6-14-15(8)9/h4,7-8,11-14,17H,3,5-6,9-10H2,1-2H3;3-4,6-7,10H,2,5H2,1H3,(H2,12,13,14).

What are the key properties of cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 543.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[methoxy(phenoxy)phosphanyl]amino]propanoate;7-(5-methyloxolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 145074534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).