[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate

C25H26BrN6O2+ — CID 123211879

IUPAC[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
SMILESCC1C(COC(=O)c2cccc(-c3cc(Br)c4nccn4n3)c2)CCN1c1cccc(N)[n+]1C
InChIInChI=1S/C25H25BrN6O2/c1-16-19(9-11-31(16)23-8-4-7-22(27)30(23)2)15-34-25(33)18-6-3-5-17(13-18)21-14-20(26)24-28-10-12-32(24)29-21/h3-8,10,12-14,16,19,27H,9,11,15H2,1-2H3/p+1
InChIKeyYOLATUHPARARHM-UHFFFAOYSA-O
MW522.43 g/mol
LogP3.64
Rot. Bonds5

About [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate

[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate (PubChem CID 123211879) has the molecular formula C25H26BrN6O2+ and a molecular weight of 522.43 g/mol. Its IUPAC name is [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate.

Molecular Properties

Compound Name[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
PubChem CID123211879
Molecular FormulaC25H26BrN6O2+
Molecular Weight522.43 g/mol
Exact Mass521.13
IUPAC Name[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
SMILESCC1C(COC(=O)c2cccc(-c3cc(Br)c4nccn4n3)c2)CCN1c1cccc(N)[n+]1C
InChIInChI=1S/C25H25BrN6O2/c1-16-19(9-11-31(16)23-8-4-7-22(27)30(23)2)15-34-25(33)18-6-3-5-17(13-18)21-14-20(26)24-28-10-12-32(24)29-21/h3-8,10,12-14,16,19,27H,9,11,15H2,1-2H3/p+1
InChIKeyYOLATUHPARARHM-UHFFFAOYSA-O
XLogP3.64
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
ethyl 3-[6-[[(2S)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 137638509
Methyl 3-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzoate
CID 56644351
Ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate
CID 56644986
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
Sodium 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525523

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The IUPAC name of [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate (CID 123211879) is [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate.
What is the SMILES notation for [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The canonical SMILES for [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate is CC1C(COC(=O)c2cccc(-c3cc(Br)c4nccn4n3)c2)CCN1c1cccc(N)[n+]1C.
What is the InChIKey of [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The InChIKey is YOLATUHPARARHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25BrN6O2/c1-16-19(9-11-31(16)23-8-4-7-22(27)30(23)2)15-34-25(33)18-6-3-5-17(13-18)21-14-20(26)24-28-10-12-32(24)29-21/h3-8,10,12-14,16,19,27H,9,11,15H2,1-2H3/p+1.
What are the key properties of [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
[1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate has a molecular weight of 522.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate is sourced from PubChem (CID 123211879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).