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

C16H19N5O3 — CID 162741427

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H19N5O3/c1-10(2)15(22)23-7-11-5-6-16(8-17,24-11)13-4-3-12-14(18)19-9-20-21(12)13/h3-4,9-11H,5-7H2,1-2H3,(H2,18,19,20)
InChIKeyXUHFCFHHPJKNIS-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.41
Rot. Bonds4

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

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 162741427) 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)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID162741427
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C16H19N5O3/c1-10(2)15(22)23-7-11-5-6-16(8-17,24-11)13-4-3-12-14(18)19-9-20-21(12)13/h3-4,9-11H,5-7H2,1-2H3,(H2,18,19,20)
InChIKeyXUHFCFHHPJKNIS-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
CID 170613942
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914480
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
CID 167155712
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170056085
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166531291
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid
CID 171071755

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate (CID 162741427) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is XUHFCFHHPJKNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10(2)15(22)23-7-11-5-6-16(8-17,24-11)13-4-3-12-14(18)19-9-20-21(12)13/h3-4,9-11H,5-7H2,1-2H3,(H2,18,19,20).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 329.36 g/mol, XLogP of 1.41, 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)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 162741427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).