[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol

C14H15FN4O2 — CID 59185538

IUPAC[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@H]2F)n2ncnc(N)c12
InChIInChI=1S/C14H15FN4O2/c1-3-8-4-9(19-12(8)14(16)17-6-18-19)13-11(15)7(2)10(5-20)21-13/h1,4,6-7,10-11,13,20H,5H2,2H3,(H2,16,17,18)/t7-,10-,11-,13+/m1/s1
InChIKeyFAMYGKIFULAFRE-OSWAYODCSA-N
MW290.30 g/mol
LogP0.70
Rot. Bonds2

About [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol

[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol (PubChem CID 59185538) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
PubChem CID59185538
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@H]2F)n2ncnc(N)c12
InChIInChI=1S/C14H15FN4O2/c1-3-8-4-9(19-12(8)14(16)17-6-18-19)13-11(15)7(2)10(5-20)21-13/h1,4,6-7,10-11,13,20H,5H2,2H3,(H2,16,17,18)/t7-,10-,11-,13+/m1/s1
InChIKeyFAMYGKIFULAFRE-OSWAYODCSA-N
XLogP0.70
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol with MolForge

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Related Compounds

[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
[(2S,3R,4S,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185543
[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185463
7-[(2R,3R,4S,5R)-4-fluoro-3-methyl-5-(nitrosomethyl)oxolan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143921808
(2S,3S,5S)-2-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)oxolan-3-ol
CID 89391419
(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 59185540
[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
CID 59185434
[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185504
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185481
4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol (CID 59185538) is [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol is C#Cc1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@H]2F)n2ncnc(N)c12.
What is the InChIKey of [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
The InChIKey is FAMYGKIFULAFRE-OSWAYODCSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-3-8-4-9(19-12(8)14(16)17-6-18-19)13-11(15)7(2)10(5-20)21-13/h1,4,6-7,10-11,13,20H,5H2,2H3,(H2,16,17,18)/t7-,10-,11-,13+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol has a molecular weight of 290.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 59185538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).