[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate

C20H28N4O4 — CID 166530760

IUPAC[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)CC(=O)Nc1ncnn2c(C3CCC(COC(=O)C(C)C)O3)ccc12
InChIInChI=1S/C20H28N4O4/c1-12(2)9-18(25)23-19-16-7-6-15(24(16)22-11-21-19)17-8-5-14(28-17)10-27-20(26)13(3)4/h6-7,11-14,17H,5,8-10H2,1-4H3,(H,21,22,23,25)
InChIKeyZGQWXBNBMUVZCV-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.13
Rot. Bonds7

About [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate

[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 166530760) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID166530760
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)CC(=O)Nc1ncnn2c(C3CCC(COC(=O)C(C)C)O3)ccc12
InChIInChI=1S/C20H28N4O4/c1-12(2)9-18(25)23-19-16-7-6-15(24(16)22-11-21-19)17-8-5-14(28-17)10-27-20(26)13(3)4/h6-7,11-14,17H,5,8-10H2,1-4H3,(H,21,22,23,25)
InChIKeyZGQWXBNBMUVZCV-UHFFFAOYSA-N
XLogP3.13
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

formonitrile;[5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate;propane
CID 166530805
ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
CID 169175053
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl cyclopentyl carbonate
CID 172567768
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl propan-2-yl carbonate;formonitrile;octanedioic acid
CID 169174211
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile
CID 169174217
2-ethylbutyl 2-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxyphosphanylamino]acetate
CID 166862258
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 166530760) is [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)CC(=O)Nc1ncnn2c(C3CCC(COC(=O)C(C)C)O3)ccc12.
What is the InChIKey of [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is ZGQWXBNBMUVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-12(2)9-18(25)23-19-16-7-6-15(24(16)22-11-21-19)17-8-5-14(28-17)10-27-20(26)13(3)4/h6-7,11-14,17H,5,8-10H2,1-4H3,(H,21,22,23,25).
What are the key properties of [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 388.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-methylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 166530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).