4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C23H22N6O2 — CID 86682726

IUPAC4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)/t15-/m0/s1
InChIKeyJKKPLFZFANAECJ-HNNXBMFYSA-N
MW414.47 g/mol
LogP4.22
Rot. Bonds5

About 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 86682726) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID86682726
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)/t15-/m0/s1
InChIKeyJKKPLFZFANAECJ-HNNXBMFYSA-N
XLogP4.22
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride
CID 86682710
N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine
CID 71525988
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 147738894
6-(2-methylphenyl)-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526079
[1-[6-[(6-phenylimidazo[1,2-b]pyridazin-8-yl)amino]-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 71525809
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-piperidin-1-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526620
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-morpholin-4-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526698
2,2,2-trifluoro-N-[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 89251779
4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methylamino]piperidine-1-carboxylic acid
CID 71074537
6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole
CID 157405487
N-(1-tert-butylpyrazol-3-yl)-6-phenylimidazo[1,2-b]pyridazin-8-amine
CID 71525436
2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
CID 71074053

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 86682726) is 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.
What is the InChIKey of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is JKKPLFZFANAECJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)/t15-/m0/s1.
What are the key properties of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 414.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 86682726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).