[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate

C21H21N5O4 — CID 170054835

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
SMILESCC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H21N5O4/c1-2-15-18(29-17(27)10-13-6-4-3-5-7-13)19(28)21(11-22,30-15)16-9-8-14-20(23)24-12-25-26(14)16/h3-9,12,15,18-19,28H,2,10H2,1H3,(H2,23,24,25)/t15-,18-,19-,21+/m1/s1
InChIKeyRMWPEOUTFYEBGN-FEGHXTNJSA-N
MW407.43 g/mol
LogP1.35
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate (PubChem CID 170054835) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
PubChem CID170054835
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
SMILESCC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H21N5O4/c1-2-15-18(29-17(27)10-13-6-4-3-5-7-13)19(28)21(11-22,30-15)16-9-8-14-20(23)24-12-25-26(14)16/h3-9,12,15,18-19,28H,2,10H2,1H3,(H2,23,24,25)/t15-,18-,19-,21+/m1/s1
InChIKeyRMWPEOUTFYEBGN-FEGHXTNJSA-N
XLogP1.35
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 166531466
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-ethylbutanoate
CID 172874196
[(2R,3S,4R,5R)-5-cyano-2-ethyl-4-hydroxy-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-phenylacetate
CID 170054829
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170258316
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2,3-dimethylbutanoate
CID 170054858
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170258321
[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807974
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054948
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 167259073
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 167257905

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate (CID 170054835) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate is CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)Cc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate?
The InChIKey is RMWPEOUTFYEBGN-FEGHXTNJSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-15-18(29-17(27)10-13-6-4-3-5-7-13)19(28)21(11-22,30-15)16-9-8-14-20(23)24-12-25-26(14)16/h3-9,12,15,18-19,28H,2,10H2,1H3,(H2,23,24,25)/t15-,18-,19-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate has a molecular weight of 407.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate is sourced from PubChem (CID 170054835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).