[(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

C18H23N5O5 — CID 171807893

IUPAC[(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
SMILESCCC(CC)C(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-14-12(7-24)28-18(8-19,15(14)25)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1
InChIKeyGAOHBJAPFZUBGN-DRRHNWJESA-N
MW389.41 g/mol
LogP0.13
Rot. Bonds6

About [(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

[(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 (PubChem CID 171807893) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171807893
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name[(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
SMILESCCC(CC)C(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-14-12(7-24)28-18(8-19,15(14)25)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1
InChIKeyGAOHBJAPFZUBGN-DRRHNWJESA-N
XLogP0.13
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
[(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
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-ethylbutanoate
CID 171589333
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(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
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 171441600
CID 174087116
CID 174087116
[(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
[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)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 166531466

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-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)C(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is GAOHBJAPFZUBGN-DRRHNWJESA-N. The full InChI is InChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-14-12(7-24)28-18(8-19,15(14)25)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/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-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
[(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 has a molecular weight of 389.41 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate is sourced from PubChem (CID 171807893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).