3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile

C22H19N7O — CID 118861491

IUPAC3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C22H19N7O/c23-13-28-11-10-16(12-28)22-27-19(20-21(24)25-14-26-29(20)22)15-6-8-18(9-7-15)30-17-4-2-1-3-5-17/h1-9,14,16H,10-12H2,(H2,24,25,26)
InChIKeyFWPJUWZVFWRAFO-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.44
Rot. Bonds4

About 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile

3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile (PubChem CID 118861491) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile
PubChem CID118861491
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C22H19N7O/c23-13-28-11-10-16(12-28)22-27-19(20-21(24)25-14-26-29(20)22)15-6-8-18(9-7-15)30-17-4-2-1-3-5-17/h1-9,14,16H,10-12H2,(H2,24,25,26)
InChIKeyFWPJUWZVFWRAFO-UHFFFAOYSA-N
XLogP3.44
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-7-(1-cyanopiperidin-3-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]benzamide
CID 145011148
7-cyclohexyl-5-(2-fluoro-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 156857303
[4-[4-amino-5-(4-hydroxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]cyanamide
CID 145011049
carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 90731949
7-[3-(azetidin-1-ylmethyl)cyclopentyl]-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11669672
7-(3-aminocyclopentyl)-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11711067
3-[4-amino-5-(2-methoxy-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
CID 69017746
7-heptyl-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 70936936
[3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclopentyl]methanol
CID 11640272
[(2R,5S)-5-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]oxan-2-yl]methanol
CID 165176268
3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclopentane-1-carboxamide
CID 11640783
5-ethoxy-3-(oxan-4-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 154658367

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile (CID 118861491) is 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile is N#CN1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn23)C1.
What is the InChIKey of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile?
The InChIKey is FWPJUWZVFWRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c23-13-28-11-10-16(12-28)22-27-19(20-21(24)25-14-26-29(20)22)15-6-8-18(9-7-15)30-17-4-2-1-3-5-17/h1-9,14,16H,10-12H2,(H2,24,25,26).
What are the key properties of 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile?
3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 118861491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).