4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde

C29H28N8O — CID 53321198

IUPAC4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde
SMILESNc1ncnn2c(C3CC(N4CCN(C=O)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C29H28N8O/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)16-21)19-4-2-1-3-5-19)34-29(37(27)32-17-31-28)22-14-23(15-22)36-12-10-35(18-38)11-13-36/h1-9,16-18,22-23H,10-15H2,(H2,30,31,32)
InChIKeyRDFZVFFSXWGAKR-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.61
Rot. Bonds5

About 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde

4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde (PubChem CID 53321198) has the molecular formula C29H28N8O and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde
PubChem CID53321198
Molecular FormulaC29H28N8O
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde
SMILESNc1ncnn2c(C3CC(N4CCN(C=O)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C29H28N8O/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)16-21)19-4-2-1-3-5-19)34-29(37(27)32-17-31-28)22-14-23(15-22)36-12-10-35(18-38)11-13-36/h1-9,16-18,22-23H,10-15H2,(H2,30,31,32)
InChIKeyRDFZVFFSXWGAKR-UHFFFAOYSA-N
XLogP3.61
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
7-Methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 146275586
7-Cyclobutyl-5-(2-phenyl-quinolin-7-yl)-imidazo[5,1-f][1,2,4]triazin-4-ylamine
CID 11502053
3-Cyclobutyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11632540
3-[3-(Morpholin-4-ylmethyl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11670378
3-[3-[(Dimethylamino)methyl]cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11690914
9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-amine
CID 15979150
3-Cyclobutyl-1-quinolin-7-ylimidazo[1,5-a]pyrazin-8-ylamine
CID 44451337
3-(3-Morpholin-4-ylcyclobutyl)-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 44451459

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde (CID 53321198) is 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde is Nc1ncnn2c(C3CC(N4CCN(C=O)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12.
What is the InChIKey of 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
The InChIKey is RDFZVFFSXWGAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O/c30-28-27-26(21-7-6-20-8-9-24(33-25(20)16-21)19-4-2-1-3-5-19)34-29(37(27)32-17-31-28)22-14-23(15-22)36-12-10-35(18-38)11-13-36/h1-9,16-18,22-23H,10-15H2,(H2,30,31,32).
What are the key properties of 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde has a molecular weight of 504.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-5-(2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 53321198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).