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

C13H17FN4O2 — CID 58069397

IUPAC(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1C
InChIInChI=1S/C13H17FN4O2/c1-3-9-7(2)11(14)13(19,20-9)10-5-4-8-12(15)16-6-17-18(8)10/h4-7,9,11,19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,11-,13?/m1/s1
InChIKeyRIBXCFUWRDHXCX-MENXHVMQSA-N
MW280.30 g/mol
LogP1.24
Rot. Bonds2

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

(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol (PubChem CID 58069397) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
PubChem CID58069397
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1C
InChIInChI=1S/C13H17FN4O2/c1-3-9-7(2)11(14)13(19,20-9)10-5-4-8-12(15)16-6-17-18(8)10/h4-7,9,11,19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,11-,13?/m1/s1
InChIKeyRIBXCFUWRDHXCX-MENXHVMQSA-N
XLogP1.24
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol
CID 167696953
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;methane
CID 159170735
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
(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,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;chloro-[2-[chloro(dimethyl)silyl]ethyl]-dimethylsilane;(3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-one;7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 157070537
(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,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]methanol
CID 58527294
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol
CID 159463482
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-ethyl-4-fluoro-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 147539086

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The IUPAC name of (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) is (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol.
What is the SMILES notation for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The canonical SMILES for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol is CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1C.
What is the InChIKey of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
The InChIKey is RIBXCFUWRDHXCX-MENXHVMQSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-3-9-7(2)11(14)13(19,20-9)10-5-4-8-12(15)16-6-17-18(8)10/h4-7,9,11,19H,3H2,1-2H3,(H2,15,16,17)/t7-,9-,11-,13?/m1/s1.
What are the key properties of (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol?
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol has a molecular weight of 280.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol is sourced from PubChem (CID 58069397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).