4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde

C29H27FN8O — CID 53319892

IUPAC4-[3-[4-amino-5-(8-fluoro-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)nc4c3F)c12
InChIInChI=1S/C29H27FN8O/c30-24-22(8-6-19-7-9-23(34-25(19)24)18-4-2-1-3-5-18)26-27-28(31)32-16-33-38(27)29(35-26)20-14-21(15-20)37-12-10-36(17-39)11-13-37/h1-9,16-17,20-21H,10-15H2,(H2,31,32,33)
InChIKeyGVHNKGKLBRLAOO-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.75
Rot. Bonds5

About 4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde

4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde (PubChem CID 53319892) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[3-[4-amino-5-(8-fluoro-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-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde
PubChem CID53319892
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name4-[3-[4-amino-5-(8-fluoro-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)nc4c3F)c12
InChIInChI=1S/C29H27FN8O/c30-24-22(8-6-19-7-9-23(34-25(19)24)18-4-2-1-3-5-18)26-27-28(31)32-16-33-38(27)29(35-26)20-14-21(15-20)37-12-10-36(17-39)11-13-37/h1-9,16-17,20-21H,10-15H2,(H2,31,32,33)
InChIKeyGVHNKGKLBRLAOO-UHFFFAOYSA-N
XLogP3.75
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.75
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

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CID 44451459
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CID 44451470
CID 44451470
CID 53319267
CID 53319267
CID 53321197
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CID 56646458
CID 56646458
CID 56646459
CID 56646459
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CID 126677289

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-(8-fluoro-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-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde (CID 53319892) is 4-[3-[4-amino-5-(8-fluoro-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-(8-fluoro-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-(8-fluoro-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)nc4c3F)c12.
What is the InChIKey of 4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
The InChIKey is GVHNKGKLBRLAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c30-24-22(8-6-19-7-9-23(34-25(19)24)18-4-2-1-3-5-18)26-27-28(31)32-16-33-38(27)29(35-26)20-14-21(15-20)37-12-10-36(17-39)11-13-37/h1-9,16-17,20-21H,10-15H2,(H2,31,32,33).
What are the key properties of 4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde?
4-[3-[4-amino-5-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde has a molecular weight of 522.59 g/mol, XLogP of 3.75, 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-(8-fluoro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclobutyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 53319892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).