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

C19H18N4O3 — CID 167259082

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate
SMILESNc1ncnn2c(C3=CCC(COC(=O)Cc4ccccc4)O3)ccc12
InChIInChI=1S/C19H18N4O3/c20-19-16-8-7-15(23(16)22-12-21-19)17-9-6-14(26-17)11-25-18(24)10-13-4-2-1-3-5-13/h1-5,7-9,12,14H,6,10-11H2,(H2,20,21,22)
InChIKeyXMOZQRUFYSMDJO-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.23
Rot. Bonds5

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

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate (PubChem CID 167259082) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate
PubChem CID167259082
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate
SMILESNc1ncnn2c(C3=CCC(COC(=O)Cc4ccccc4)O3)ccc12
InChIInChI=1S/C19H18N4O3/c20-19-16-8-7-15(23(16)22-12-21-19)17-9-6-14(26-17)11-25-18(24)10-13-4-2-1-3-5-13/h1-5,7-9,12,14H,6,10-11H2,(H2,20,21,22)
InChIKeyXMOZQRUFYSMDJO-UHFFFAOYSA-N
XLogP2.23
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167258698
[(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
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 174107670
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
[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
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[(2R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107790
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(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-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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate (CID 167259082) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate is Nc1ncnn2c(C3=CCC(COC(=O)Cc4ccccc4)O3)ccc12.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate?
The InChIKey is XMOZQRUFYSMDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-19-16-8-7-15(23(16)22-12-21-19)17-9-6-14(26-17)11-25-18(24)10-13-4-2-1-3-5-13/h1-5,7-9,12,14H,6,10-11H2,(H2,20,21,22).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate has a molecular weight of 350.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydrofuran-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 167259082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).