4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

C18H20N6O2 — CID 130447831

IUPAC4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ccc(-c2cc(C3CCN(C(=O)O)CC3)n3ncnc(N)c23)cc1
InChIInChI=1S/C18H20N6O2/c19-13-3-1-11(2-4-13)14-9-15(24-16(14)17(20)21-10-22-24)12-5-7-23(8-6-12)18(25)26/h1-4,9-10,12H,5-8,19H2,(H,25,26)(H2,20,21,22)
InChIKeyREVMAXFXIXEYBT-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.42
Rot. Bonds2

About 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 130447831) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID130447831
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ccc(-c2cc(C3CCN(C(=O)O)CC3)n3ncnc(N)c23)cc1
InChIInChI=1S/C18H20N6O2/c19-13-3-1-11(2-4-13)14-9-15(24-16(14)17(20)21-10-22-24)12-5-7-23(8-6-12)18(25)26/h1-4,9-10,12H,5-8,19H2,(H,25,26)(H2,20,21,22)
InChIKeyREVMAXFXIXEYBT-UHFFFAOYSA-N
XLogP2.42
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 131980319
4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 123278675
5-phenyl-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 150755871
6-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-cyclopropyl-2,4-dioxo-3-phenylpyrimidine-5-carboxamide
CID 175734485
1-[4-[4-amino-7-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232119
[6-[4-amino-7-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-benzylindazol-3-yl]azanide
CID 163964494
[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 143458475
tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529610
1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 143458525
1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 58529890
tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458967
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (CID 130447831) is 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is Nc1ccc(-c2cc(C3CCN(C(=O)O)CC3)n3ncnc(N)c23)cc1.
What is the InChIKey of 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is REVMAXFXIXEYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-13-3-1-11(2-4-13)14-9-15(24-16(14)17(20)21-10-22-24)12-5-7-23(8-6-12)18(25)26/h1-4,9-10,12H,5-8,19H2,(H,25,26)(H2,20,21,22).
What are the key properties of 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 352.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 130447831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).