methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate

C17H25N5O4 — CID 166740422

IUPACmethyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
SMILESCOC(=O)[C@H](C)NCOC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C17H25N5O4/c1-11(16(23)24-3)20-10-25-8-17(2)7-6-14(26-17)12-4-5-13-15(18)19-9-21-22(12)13/h4-5,9,11,14,20H,6-8,10H2,1-3H3,(H2,18,19,21)/t11-,14+,17-/m0/s1
InChIKeyXOBZLSBRASNFGE-KHIZAZIESA-N
MW363.42 g/mol
LogP1.05
Rot. Bonds7

About methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate

methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate (PubChem CID 166740422) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
PubChem CID166740422
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Namemethyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
SMILESCOC(=O)[C@H](C)NCOC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C17H25N5O4/c1-11(16(23)24-3)20-10-25-8-17(2)7-6-14(26-17)12-4-5-13-15(18)19-9-21-22(12)13/h4-5,9,11,14,20H,6-8,10H2,1-3H3,(H2,18,19,21)/t11-,14+,17-/m0/s1
InChIKeyXOBZLSBRASNFGE-KHIZAZIESA-N
XLogP1.05
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate with MolForge

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Related Compounds

[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl oxan-4-yl carbonate
CID 170204341
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
methyl (2S)-2-[[(2R,3S,4S,5S)-4-acetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxymethylamino]propanoate
CID 166740788
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123993282
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 166740262
ethyl (2S)-2-[[[(2R,3R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 145277843
2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate
CID 174355168
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate (CID 166740422) is methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate is COC(=O)[C@H](C)NCOC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1.
What is the InChIKey of methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate?
The InChIKey is XOBZLSBRASNFGE-KHIZAZIESA-N. The full InChI is InChI=1S/C17H25N5O4/c1-11(16(23)24-3)20-10-25-8-17(2)7-6-14(26-17)12-4-5-13-15(18)19-9-21-22(12)13/h4-5,9,11,14,20H,6-8,10H2,1-3H3,(H2,18,19,21)/t11-,14+,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate?
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate has a molecular weight of 363.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate is sourced from PubChem (CID 166740422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).