[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate

C17H22N4O5 — CID 170202783

IUPAC[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C2(C)OC(c3ccc4c(N)ncnn34)C(O)C12O
InChIInChI=1S/C17H22N4O5/c1-15(2,3)14(23)25-13-16(4)17(13,24)11(22)10(26-16)8-5-6-9-12(18)19-7-20-21(8)9/h5-7,10-11,13,22,24H,1-4H3,(H2,18,19,20)
InChIKeyLPLXXZVOGSPUFB-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.20
Rot. Bonds2

About [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate

[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate (PubChem CID 170202783) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
PubChem CID170202783
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C2(C)OC(c3ccc4c(N)ncnn34)C(O)C12O
InChIInChI=1S/C17H22N4O5/c1-15(2,3)14(23)25-13-16(4)17(13,24)11(22)10(26-16)8-5-6-9-12(18)19-7-20-21(8)9/h5-7,10-11,13,22,24H,1-4H3,(H2,18,19,20)
InChIKeyLPLXXZVOGSPUFB-UHFFFAOYSA-N
XLogP0.20
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
CID 170202847
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
CID 170202927
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 134177353
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] nonadecyl hydrogen phosphate
CID 174043568
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate
CID 167477720
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 25119695
[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 174083286
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 170235082
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-ethyl-4-fluoro-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 147539086

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate (CID 170202783) is [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1C2(C)OC(c3ccc4c(N)ncnn34)C(O)C12O.
What is the InChIKey of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate?
The InChIKey is LPLXXZVOGSPUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-15(2,3)14(23)25-13-16(4)17(13,24)11(22)10(26-16)8-5-6-9-12(18)19-7-20-21(8)9/h5-7,10-11,13,22,24H,1-4H3,(H2,18,19,20).
What are the key properties of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate?
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate has a molecular weight of 362.39 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170202783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).