(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile

C12H13N5O2 — CID 69262445

IUPAC(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(c2ccc3c(N)ncnn23)CC[C@@H](CO)O1
InChIInChI=1S/C12H13N5O2/c13-6-12(4-3-8(5-18)19-12)10-2-1-9-11(14)15-7-16-17(9)10/h1-2,7-8,18H,3-5H2,(H2,14,15,16)/t8-,12-/m0/s1
InChIKeyGWHMCIDTCCADJD-UFBFGSQYSA-N
MW259.27 g/mol
LogP0.20
Rot. Bonds2

About (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 69262445) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID69262445
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(c2ccc3c(N)ncnn23)CC[C@@H](CO)O1
InChIInChI=1S/C12H13N5O2/c13-6-12(4-3-8(5-18)19-12)10-2-1-9-11(14)15-7-16-17(9)10/h1-2,7-8,18H,3-5H2,(H2,14,15,16)/t8-,12-/m0/s1
InChIKeyGWHMCIDTCCADJD-UFBFGSQYSA-N
XLogP0.20
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
CID 166530938
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
CID 166531404
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
(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
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914480
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
CID 170613942

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 69262445) is (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(c2ccc3c(N)ncnn23)CC[C@@H](CO)O1.
What is the InChIKey of (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is GWHMCIDTCCADJD-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-6-12(4-3-8(5-18)19-12)10-2-1-9-11(14)15-7-16-17(9)10/h1-2,7-8,18H,3-5H2,(H2,14,15,16)/t8-,12-/m0/s1.
What are the key properties of (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 69262445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).