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

C13H17FN4O3 — CID 66828238

IUPAC[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol
SMILESCO[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C[C@@]1(C)F
InChIInChI=1S/C13H17FN4O3/c1-12(14)5-8(6-19)21-13(12,20-2)10-4-3-9-11(15)16-7-17-18(9)10/h3-4,7-8,19H,5-6H2,1-2H3,(H2,15,16,17)/t8-,12+,13-/m0/s1
InChIKeyGYZDIECZXGZQIL-CKLFPEKLSA-N
MW296.30 g/mol
LogP0.62
Rot. Bonds3

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

[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol (PubChem CID 66828238) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol
PubChem CID66828238
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol
SMILESCO[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C[C@@]1(C)F
InChIInChI=1S/C13H17FN4O3/c1-12(14)5-8(6-19)21-13(12,20-2)10-4-3-9-11(15)16-7-17-18(9)10/h3-4,7-8,19H,5-6H2,1-2H3,(H2,15,16,17)/t8-,12+,13-/m0/s1
InChIKeyGYZDIECZXGZQIL-CKLFPEKLSA-N
XLogP0.62
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
(2S,3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677700
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677728
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
(2S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164834162
(2S,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(difluoromethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 167635368
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
CID 58069397
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 167258638

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol (CID 66828238) is [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol is CO[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)C[C@@]1(C)F.
What is the InChIKey of [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol?
The InChIKey is GYZDIECZXGZQIL-CKLFPEKLSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-12(14)5-8(6-19)21-13(12,20-2)10-4-3-9-11(15)16-7-17-18(9)10/h3-4,7-8,19H,5-6H2,1-2H3,(H2,15,16,17)/t8-,12+,13-/m0/s1.
What are the key properties of [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol?
[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol has a molecular weight of 296.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 66828238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).