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

C15H17FN4O2 — CID 59185412

IUPAC[(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12
InChIInChI=1S/C15H17FN4O2/c1-4-8-5-9(20-11(8)14(17)18-7-19-20)13-15(2,3)12(16)10(6-21)22-13/h1,5,7,10,12-13,21H,6H2,2-3H3,(H2,17,18,19)/t10-,12-,13+/m1/s1
InChIKeyHJWJGBHOJFHVCX-RTXFEEFZSA-N
MW304.33 g/mol
LogP1.09
Rot. Bonds2

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

[(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185412) has the molecular formula C15H17FN4O2 and a molecular weight of 304.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
PubChem CID59185412
Molecular FormulaC15H17FN4O2
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name[(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
SMILESC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12
InChIInChI=1S/C15H17FN4O2/c1-4-8-5-9(20-11(8)14(17)18-7-19-20)13-15(2,3)12(16)10(6-21)22-13/h1,5,7,10,12-13,21H,6H2,2-3H3,(H2,17,18,19)/t10-,12-,13+/m1/s1
InChIKeyHJWJGBHOJFHVCX-RTXFEEFZSA-N
XLogP1.09
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol (CID 59185412) is [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is C#Cc1cc([C@@H]2O[C@H](CO)[C@@H](F)C2(C)C)n2ncnc(N)c12.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
The InChIKey is HJWJGBHOJFHVCX-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-4-8-5-9(20-11(8)14(17)18-7-19-20)13-15(2,3)12(16)10(6-21)22-13/h1,5,7,10,12-13,21H,6H2,2-3H3,(H2,17,18,19)/t10-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol?
[(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol has a molecular weight of 304.33 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).