[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate

C18H22N4O5 — CID 170202927

IUPAC[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
SMILESCC12OC(c3ccc4c(N)ncnn34)C(O)C1(O)C2OC(=O)C1CCCC1
InChIInChI=1S/C18H22N4O5/c1-17-16(26-15(24)9-4-2-3-5-9)18(17,25)13(23)12(27-17)10-6-7-11-14(19)20-8-21-22(10)11/h6-9,12-13,16,23,25H,2-5H2,1H3,(H2,19,20,21)
InChIKeyIGQADUXIYHHWKK-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.35
Rot. Bonds3

About [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate

[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate (PubChem CID 170202927) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
PubChem CID170202927
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
SMILESCC12OC(c3ccc4c(N)ncnn34)C(O)C1(O)C2OC(=O)C1CCCC1
InChIInChI=1S/C18H22N4O5/c1-17-16(26-15(24)9-4-2-3-5-9)18(17,25)13(23)12(27-17)10-6-7-11-14(19)20-8-21-22(10)11/h6-9,12-13,16,23,25H,2-5H2,1H3,(H2,19,20,21)
InChIKeyIGQADUXIYHHWKK-UHFFFAOYSA-N
XLogP0.35
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate 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

[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
CID 170202783
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
CID 170202847
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 134177353
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] nonadecyl hydrogen phosphate
CID 174043568
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 174083286
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
CID 167006325
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 170235082
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate
CID 167477720
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate
CID 169174993

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate?
The IUPAC name of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate (CID 170202927) is [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate.
What is the SMILES notation for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate?
The canonical SMILES for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate is CC12OC(c3ccc4c(N)ncnn34)C(O)C1(O)C2OC(=O)C1CCCC1.
What is the InChIKey of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate?
The InChIKey is IGQADUXIYHHWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-17-16(26-15(24)9-4-2-3-5-9)18(17,25)13(23)12(27-17)10-6-7-11-14(19)20-8-21-22(10)11/h6-9,12-13,16,23,25H,2-5H2,1H3,(H2,19,20,21).
What are the key properties of [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate?
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate has a molecular weight of 374.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate is sourced from PubChem (CID 170202927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).