methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate

C17H22N4O4 — CID 143861250

IUPACmethyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(C2OC(CO)CC2C)n2ncnc(N)c12
InChIInChI=1S/C17H22N4O4/c1-9-5-12(7-22)25-15(9)13-6-11(4-10(2)17(23)24-3)14-16(18)19-8-20-21(13)14/h4,6,8-9,12,15,22H,5,7H2,1-3H3,(H2,18,19,20)/b10-4+
InChIKeyHYVOGQUKIISUKU-ONNFQVAWSA-N
MW346.39 g/mol
LogP1.35
Rot. Bonds4

About methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate

methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate (PubChem CID 143861250) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate
PubChem CID143861250
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(C2OC(CO)CC2C)n2ncnc(N)c12
InChIInChI=1S/C17H22N4O4/c1-9-5-12(7-22)25-15(9)13-6-11(4-10(2)17(23)24-3)14-16(18)19-8-20-21(13)14/h4,6,8-9,12,15,22H,5,7H2,1-3H3,(H2,18,19,20)/b10-4+
InChIKeyHYVOGQUKIISUKU-ONNFQVAWSA-N
XLogP1.35
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate with MolForge

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Related Compounds

[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-methyloxolan-2-yl]methanol
CID 91126974
(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25000918
[(2S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluorooxolan-2-yl]methanol
CID 130373869
[(2S,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolan-2-yl]methanol
CID 118409928
[(2S,3R,4S,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185543
[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 59185540
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
7-[(2R,3R,4S,5R)-4-fluoro-3-methyl-5-(nitrosomethyl)oxolan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143921808
[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
CID 59185434
[7-[(3aS,4S,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]methanol
CID 71134520
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185538

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate (CID 143861250) is methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1cc(C2OC(CO)CC2C)n2ncnc(N)c12.
What is the InChIKey of methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate?
The InChIKey is HYVOGQUKIISUKU-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-9-5-12(7-22)25-15(9)13-6-11(4-10(2)17(23)24-3)14-16(18)19-8-20-21(13)14/h4,6,8-9,12,15,22H,5,7H2,1-3H3,(H2,18,19,20)/b10-4+.
What are the key properties of methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate?
methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 143861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).