[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate

C18H24N4O5 — CID 167258638

IUPAC[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)C[C@@H]1OC(=O)CC
InChIInChI=1S/C18H24N4O5/c1-4-15(23)25-9-13-12(26-16(24)5-2)8-18(3,27-13)14-7-6-11-17(19)20-10-21-22(11)14/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H2,19,20,21)/t12-,13+,18+/m0/s1
InChIKeyRXLUIXRVHDQOLE-VEVIJQCQSA-N
MW376.41 g/mol
LogP1.59
Rot. Bonds6

About [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate (PubChem CID 167258638) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
PubChem CID167258638
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)C[C@@H]1OC(=O)CC
InChIInChI=1S/C18H24N4O5/c1-4-15(23)25-9-13-12(26-16(24)5-2)8-18(3,27-13)14-7-6-11-17(19)20-10-21-22(11)14/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H2,19,20,21)/t12-,13+,18+/m0/s1
InChIKeyRXLUIXRVHDQOLE-VEVIJQCQSA-N
XLogP1.59
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 66807133
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056044
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(4,4-difluorocyclohexyl)acetate
CID 170056841
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-ethylbutanoate
CID 174263502
[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167006299
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid
CID 171071755
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)C[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
The InChIKey is RXLUIXRVHDQOLE-VEVIJQCQSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-15(23)25-9-13-12(26-16(24)5-2)8-18(3,27-13)14-7-6-11-17(19)20-10-21-22(11)14/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H2,19,20,21)/t12-,13+,18+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate?
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate has a molecular weight of 376.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 167258638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).