[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile

C26H39N5O8 — CID 172567826

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
SMILESC#N.CC(C)(CC(=O)O)CC(=O)O.CCC(CC)COC(=O)OCC1CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H26N4O4.C7H12O4.CHN/c1-3-12(4-2)9-24-18(23)25-10-13-5-8-16(26-13)14-6-7-15-17(19)20-11-21-22(14)15;1-7(2,3-5(8)9)4-6(10)11;1-2/h6-7,11-13,16H,3-5,8-10H2,1-2H3,(H2,19,20,21);3-4H2,1-2H3,(H,8,9)(H,10,11);1H
InChIKeyBCCNEKMWGJTZGF-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.22
Rot. Bonds11

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile (PubChem CID 172567826) has the molecular formula C26H39N5O8 and a molecular weight of 549.63 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
PubChem CID172567826
Molecular FormulaC26H39N5O8
Molecular Weight549.63 g/mol
Exact Mass549.28
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
SMILESC#N.CC(C)(CC(=O)O)CC(=O)O.CCC(CC)COC(=O)OCC1CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H26N4O4.C7H12O4.CHN/c1-3-12(4-2)9-24-18(23)25-10-13-5-8-16(26-13)14-6-7-15-17(19)20-11-21-22(14)15;1-7(2,3-5(8)9)4-6(10)11;1-2/h6-7,11-13,16H,3-5,8-10H2,1-2H3,(H2,19,20,21);3-4H2,1-2H3,(H,8,9)(H,10,11);1H
InChIKeyBCCNEKMWGJTZGF-UHFFFAOYSA-N
XLogP4.22
TPSA199.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
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 propan-2-yl carbonate;formonitrile;octanedioic acid
CID 169174211
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
CID 170228106
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[[2-(2-ethylbutoxy)-2-oxoethyl]amino]-oxophosphanium
CID 145277840
[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
[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 benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
[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

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-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile (CID 172567826) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile is C#N.CC(C)(CC(=O)O)CC(=O)O.CCC(CC)COC(=O)OCC1CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile?
The InChIKey is BCCNEKMWGJTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.C7H12O4.CHN/c1-3-12(4-2)9-24-18(23)25-10-13-5-8-16(26-13)14-6-7-15-17(19)20-11-21-22(14)15;1-7(2,3-5(8)9)4-6(10)11;1-2/h6-7,11-13,16H,3-5,8-10H2,1-2H3,(H2,19,20,21);3-4H2,1-2H3,(H,8,9)(H,10,11);1H.
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile has a molecular weight of 549.63 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile is sourced from PubChem (CID 172567826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).