3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide

C18H17BrN6O — CID 121066486

IUPAC3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrN6O/c19-14-4-1-3-13(11-14)18(26)22-10-9-21-16-6-7-17(25-24-16)23-15-5-2-8-20-12-15/h1-8,11-12H,9-10H2,(H,21,24)(H,22,26)(H,23,25)
InChIKeyUQNWQPXYVJQGPM-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.22
Rot. Bonds7

About 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide

3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide (PubChem CID 121066486) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
PubChem CID121066486
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrN6O/c19-14-4-1-3-13(11-14)18(26)22-10-9-21-16-6-7-17(25-24-16)23-15-5-2-8-20-12-15/h1-8,11-12H,9-10H2,(H,21,24)(H,22,26)(H,23,25)
InChIKeyUQNWQPXYVJQGPM-UHFFFAOYSA-N
XLogP3.22
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066456
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 121066468
4-butoxy-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066466
3-bromo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 56699820
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]cyclopropanecarboxamide
CID 122289299
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122289354
5-(furan-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122289324
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 122289366
3,4-dimethyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56699027
2-(1H-indol-3-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121066481
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307300
3-bromo-N-[3-[(4-pyridin-3-yloxybenzoyl)amino]propyl]benzamide
CID 60622603

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide (CID 121066486) is 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide is O=C(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
The InChIKey is UQNWQPXYVJQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c19-14-4-1-3-13(11-14)18(26)22-10-9-21-16-6-7-17(25-24-16)23-15-5-2-8-20-12-15/h1-8,11-12H,9-10H2,(H,21,24)(H,22,26)(H,23,25).
What are the key properties of 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide?
3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide has a molecular weight of 413.28 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 121066486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).