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

C12H15FN4O2 — CID 59185408

IUPAC[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C12H15FN4O2/c1-6-9(4-18)19-11(10(6)13)7-2-3-8-12(14)15-5-16-17(7)8/h2-3,5-6,9-11,18H,4H2,1H3,(H2,14,15,16)/t6-,9-,10-,11+/m1/s1
InChIKeyNBXRMTAGUWDCNP-JBRWXDEYSA-N
MW266.28 g/mol
LogP0.72
Rot. Bonds2

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

[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol (PubChem CID 59185408) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-aminopyrrolo[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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
PubChem CID59185408
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C12H15FN4O2/c1-6-9(4-18)19-11(10(6)13)7-2-3-8-12(14)15-5-16-17(7)8/h2-3,5-6,9-11,18H,4H2,1H3,(H2,14,15,16)/t6-,9-,10-,11+/m1/s1
InChIKeyNBXRMTAGUWDCNP-JBRWXDEYSA-N
XLogP0.72
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol (CID 59185408) is [(2S,3R,4R,5S)-5-(4-aminopyrrolo[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-aminopyrrolo[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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol is C[C@H]1[C@@H](F)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
The InChIKey is NBXRMTAGUWDCNP-JBRWXDEYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-6-9(4-18)19-11(10(6)13)7-2-3-8-12(14)15-5-16-17(7)8/h2-3,5-6,9-11,18H,4H2,1H3,(H2,14,15,16)/t6-,9-,10-,11+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol?
[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol has a molecular weight of 266.28 g/mol, XLogP of 0.72, 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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 59185408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).