[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate

C16H19N5O3 — CID 176928997

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H19N5O3/c1-10(2)15(22)23-8-16(7-17)6-5-13(24-16)11-3-4-12-14(18)19-9-20-21(11)12/h3-4,9-10,13H,5-6,8H2,1-2H3,(H2,18,19,20)
InChIKeyIECUUQWKTFGDJR-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.62
Rot. Bonds4

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 176928997) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID176928997
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H19N5O3/c1-10(2)15(22)23-8-16(7-17)6-5-13(24-16)11-3-4-12-14(18)19-9-20-21(11)12/h3-4,9-10,13H,5-6,8H2,1-2H3,(H2,18,19,20)
InChIKeyIECUUQWKTFGDJR-UHFFFAOYSA-N
XLogP1.62
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[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
[(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)-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-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
CID 169174451
CID 169174604
CID 169174604
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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate (CID 176928997) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is IECUUQWKTFGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10(2)15(22)23-8-16(7-17)6-5-13(24-16)11-3-4-12-14(18)19-9-20-21(11)12/h3-4,9-10,13H,5-6,8H2,1-2H3,(H2,18,19,20).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 329.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 176928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).