[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid

C21H29N5O7 — CID 170613945

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C15H17N5O3.2C3H6O2/c1-2-13(21)22-7-10-5-6-15(8-16,23-10)12-4-3-11-14(17)18-9-19-20(11)12;2*1-2-3(4)5/h3-4,9-10H,2,5-7H2,1H3,(H2,17,18,19);2*2H2,1H3,(H,4,5)
InChIKeyPEESWHNCYOWGNU-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.12
Rot. Bonds6

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid (PubChem CID 170613945) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
PubChem CID170613945
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C15H17N5O3.2C3H6O2/c1-2-13(21)22-7-10-5-6-15(8-16,23-10)12-4-3-11-14(17)18-9-19-20(11)12;2*1-2-3(4)5/h3-4,9-10H,2,5-7H2,1H3,(H2,17,18,19);2*2H2,1H3,(H,4,5)
InChIKeyPEESWHNCYOWGNU-UHFFFAOYSA-N
XLogP2.12
TPSA190.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
CID 170613942
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056942
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
CID 166530938
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914480
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
CID 166531404
[(2R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107790
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
CID 167155712

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid (CID 170613945) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid is CCC(=O)O.CCC(=O)O.CCC(=O)OCC1CCC(C#N)(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid?
The InChIKey is PEESWHNCYOWGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3.2C3H6O2/c1-2-13(21)22-7-10-5-6-15(8-16,23-10)12-4-3-11-14(17)18-9-19-20(11)12;2*1-2-3(4)5/h3-4,9-10H,2,5-7H2,1H3,(H2,17,18,19);2*2H2,1H3,(H,4,5).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid is sourced from PubChem (CID 170613945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).