methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate

C24H34N5O5P — CID 166913945

About methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate

methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate (PubChem CID 166913945) has the molecular formula C24H34N5O5P and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
• PubChem CID: 166913945
• Molecular Formula: C24H34N5O5P
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.23
• IUPAC Name: methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
• SMILES: COC(=O)CNP(OCC(CCc1ccc2c(N)ncnn12)OC)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H34N5O5P/c1-24(2,3)17-6-10-19(11-7-17)34-35(28-14-22(30)32-5)33-15-20(31-4)12-8-18-9-13-21-23(25)26-16-27-29(18)21/h6-7,9-11,13,16,20,28H,8,12,14-15H2,1-5H3,(H2,25,26,27)
• InChIKey: GZKCMQGZNUCTQG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.64
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 methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate?

The IUPAC name of methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate (CID 166913945) is methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate.

What is the SMILES notation for methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate?

The canonical SMILES for methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate is COC(=O)CNP(OCC(CCc1ccc2c(N)ncnn12)OC)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate?

The InChIKey is GZKCMQGZNUCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N5O5P/c1-24(2,3)17-6-10-19(11-7-17)34-35(28-14-22(30)32-5)33-15-20(31-4)12-8-18-9-13-21-23(25)26-16-27-29(18)21/h6-7,9-11,13,16,20,28H,8,12,14-15H2,1-5H3,(H2,25,26,27).

What are the key properties of methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate?

methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate has a molecular weight of 503.54 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate is sourced from PubChem (CID 166913945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).