[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile

C22H31N5O3 — CID 166531208

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
SMILESC#N.CC1(C)CCC(CC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)CC1
InChIInChI=1S/C21H30N4O3.CHN/c1-21(2)9-7-14(8-10-21)11-19(26)27-12-15-3-6-18(28-15)16-4-5-17-20(22)23-13-24-25(16)17;1-2/h4-5,13-15,18H,3,6-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyTWPQOHJKVASOAU-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.82
Rot. Bonds5

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile (PubChem CID 166531208) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
PubChem CID166531208
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
SMILESC#N.CC1(C)CCC(CC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)CC1
InChIInChI=1S/C21H30N4O3.CHN/c1-21(2)9-7-14(8-10-21)11-19(26)27-12-15-3-6-18(28-15)16-4-5-17-20(22)23-13-24-25(16)17;1-2/h4-5,13-15,18H,3,6-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyTWPQOHJKVASOAU-UHFFFAOYSA-N
XLogP3.82
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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 benzoate;ethane
CID 169174536
[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 cyclopentyl carbonate
CID 172567768
[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
[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 (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile;methanol
CID 169174252
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-pyridin-2-ylpropan-2-yl carbonate;formonitrile
CID 169174143
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 170057948
ethane;formonitrile;[5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
CID 169175053
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
CID 170228106

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile (CID 166531208) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile is C#N.CC1(C)CCC(CC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)CC1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile?
The InChIKey is TWPQOHJKVASOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.CHN/c1-21(2)9-7-14(8-10-21)11-19(26)27-12-15-3-6-18(28-15)16-4-5-17-20(22)23-13-24-25(16)17;1-2/h4-5,13-15,18H,3,6-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile has a molecular weight of 413.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile is sourced from PubChem (CID 166531208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).