4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

C17H17BrN4O2 — CID 109230813

IUPAC4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C17H17BrN4O2/c18-14-1-3-15(4-2-14)20-16-9-13(10-19-11-16)17(24)22-7-5-21(12-23)6-8-22/h1-4,9-12,20H,5-8H2
InChIKeyLSEUDLLXBCJGLD-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.50
Rot. Bonds4

About 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109230813) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID109230813
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cncc(Nc3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C17H17BrN4O2/c18-14-1-3-15(4-2-14)20-16-9-13(10-19-11-16)17(24)22-7-5-21(12-23)6-8-22/h1-4,9-12,20H,5-8H2
InChIKeyLSEUDLLXBCJGLD-UHFFFAOYSA-N
XLogP2.50
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230801
4-[5-(2-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230841
4-[5-(3,5-dichloroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230853
4-[5-(3-chloro-4-fluoroanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230809
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225656
1-[4-[5-(4-chloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231098
N-[4-[[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109230186
N-[4-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109225638
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231128

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde (CID 109230813) is 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cncc(Nc3ccc(Br)cc3)c2)CC1.
What is the InChIKey of 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is LSEUDLLXBCJGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c18-14-1-3-15(4-2-14)20-16-9-13(10-19-11-16)17(24)22-7-5-21(12-23)6-8-22/h1-4,9-12,20H,5-8H2.
What are the key properties of 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 389.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109230813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).