sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C23H21N6NaO2 — CID 71525523

IUPACsodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)[O-])c3)nn3ccnc23)n1.[Na+]
InChIInChI=1S/C23H22N6O2.Na/c1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyGUEYVMZFLYKIKT-UHFFFAOYSA-M
MW436.45 g/mol
LogP-0.11
Rot. Bonds5

About sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 71525523) has the molecular formula C23H21N6NaO2 and a molecular weight of 436.45 g/mol. Its IUPAC name is sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namesodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID71525523
Molecular FormulaC23H21N6NaO2
Molecular Weight436.45 g/mol
Exact Mass436.16
IUPAC Namesodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)[O-])c3)nn3ccnc23)n1.[Na+]
InChIInChI=1S/C23H22N6O2.Na/c1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);/q;+1/p-1
InChIKeyGUEYVMZFLYKIKT-UHFFFAOYSA-M
XLogP-0.11
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 71525523) is sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)[O-])c3)nn3ccnc23)n1.[Na+].
What is the InChIKey of sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is GUEYVMZFLYKIKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N6O2.Na/c1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 436.45 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 71525523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).