[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate

C17H21N5O3 — CID 166530725

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C17H21N5O3/c1-11(2)7-15(23)24-8-12-5-6-17(9-18,25-12)14-4-3-13-16(19)20-10-21-22(13)14/h3-4,10-12H,5-8H2,1-2H3,(H2,19,20,21)
InChIKeyZOCWBMFHPANAAA-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.80
Rot. Bonds5

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate (PubChem CID 166530725) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
PubChem CID166530725
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C17H21N5O3/c1-11(2)7-15(23)24-8-12-5-6-17(9-18,25-12)14-4-3-13-16(19)20-10-21-22(13)14/h3-4,10-12H,5-8H2,1-2H3,(H2,19,20,21)
InChIKeyZOCWBMFHPANAAA-UHFFFAOYSA-N
XLogP1.80
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.80
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 2-methylpropanoate
CID 162741427
[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-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
[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
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
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
CID 166530938
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056942
[(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
[(2R,3S,4S,6R)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170057944

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 3-methylbutanoate?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate (CID 166530725) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=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 3-methylbutanoate?
The InChIKey is ZOCWBMFHPANAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(2)7-15(23)24-8-12-5-6-17(9-18,25-12)14-4-3-13-16(19)20-10-21-22(13)14/h3-4,10-12H,5-8H2,1-2H3,(H2,19,20,21).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate has a molecular weight of 343.39 g/mol, XLogP of 1.80, 5 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 3-methylbutanoate is sourced from PubChem (CID 166530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).