4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

C27H27N7O2 — CID 123278675

IUPAC4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCn1c(Cc2ccccc2)nc2ccc(-c3cc(C4CCN(C(=O)O)CC4)n4ncnc(N)c34)cc21
InChIInChI=1S/C27H27N7O2/c1-32-23-14-19(7-8-21(23)31-24(32)13-17-5-3-2-4-6-17)20-15-22(34-25(20)26(28)29-16-30-34)18-9-11-33(12-10-18)27(35)36/h2-8,14-16,18H,9-13H2,1H3,(H,35,36)(H2,28,29,30)
InChIKeyBVMBQFXMOOYETP-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.31
Rot. Bonds4

About 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 123278675) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID123278675
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCn1c(Cc2ccccc2)nc2ccc(-c3cc(C4CCN(C(=O)O)CC4)n4ncnc(N)c34)cc21
InChIInChI=1S/C27H27N7O2/c1-32-23-14-19(7-8-21(23)31-24(32)13-17-5-3-2-4-6-17)20-15-22(34-25(20)26(28)29-16-30-34)18-9-11-33(12-10-18)27(35)36/h2-8,14-16,18H,9-13H2,1H3,(H,35,36)(H2,28,29,30)
InChIKeyBVMBQFXMOOYETP-UHFFFAOYSA-N
XLogP4.31
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

5-(2-benzyl-3-methylbenzimidazol-5-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529653
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
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
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-pyrrolidin-1-ylpropan-1-one
CID 143458511
5-(2-benzyl-1,3-benzothiazol-6-yl)-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529360
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-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-(dimethylamino)propan-1-one
CID 58529810
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
[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
3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
CID 69329637

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 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) is 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is Cn1c(Cc2ccccc2)nc2ccc(-c3cc(C4CCN(C(=O)O)CC4)n4ncnc(N)c34)cc21.
What is the InChIKey of 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is BVMBQFXMOOYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-32-23-14-19(7-8-21(23)31-24(32)13-17-5-3-2-4-6-17)20-15-22(34-25(20)26(28)29-16-30-34)18-9-11-33(12-10-18)27(35)36/h2-8,14-16,18H,9-13H2,1H3,(H,35,36)(H2,28,29,30).
What are the key properties of 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 481.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(2-benzyl-3-methylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123278675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).