6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride

C48H53BCl2N10O2 — CID 158527023

IUPAC6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride
SMILESC[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(-c3ccccc3)nn3ccnc23)n1.C[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(Cl)nn3ccnc23)n1.Cl.OB(O)c1ccccc1
InChIInChI=1S/C24H25N5.C18H20ClN5.C6H7BO2.ClH/c1-17-11-12-18(2)29(17)23-10-6-9-21(26-23)15-20-16-22(19-7-4-3-5-8-19)27-28-14-13-25-24(20)28;1-12-6-7-13(2)24(12)17-5-3-4-15(21-17)10-14-11-16(19)22-23-9-8-20-18(14)23;8-7(9)6-4-2-1-3-5-6;/h3-10,13-14,16-18H,11-12,15H2,1-2H3;3-5,8-9,11-13H,6-7,10H2,1-2H3;1-5,8-9H;1H/t17-,18-;12-,13-;;/m00../s1
InChIKeyGDKTUTXWBPLUPW-RQJJXRLESA-N
MW883.74 g/mol
LogP8.29
Rot. Bonds8

About 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride

6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride (PubChem CID 158527023) has the molecular formula C48H53BCl2N10O2 and a molecular weight of 883.74 g/mol. Its IUPAC name is 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride.

Molecular Properties

Compound Name6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride
PubChem CID158527023
Molecular FormulaC48H53BCl2N10O2
Molecular Weight883.74 g/mol
Exact Mass882.38
IUPAC Name6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride
SMILESC[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(-c3ccccc3)nn3ccnc23)n1.C[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(Cl)nn3ccnc23)n1.Cl.OB(O)c1ccccc1
InChIInChI=1S/C24H25N5.C18H20ClN5.C6H7BO2.ClH/c1-17-11-12-18(2)29(17)23-10-6-9-21(26-23)15-20-16-22(19-7-4-3-5-8-19)27-28-14-13-25-24(20)28;1-12-6-7-13(2)24(12)17-5-3-4-15(21-17)10-14-11-16(19)22-23-9-8-20-18(14)23;8-7(9)6-4-2-1-3-5-6;/h3-10,13-14,16-18H,11-12,15H2,1-2H3;3-5,8-9,11-13H,6-7,10H2,1-2H3;1-5,8-9H;1H/t17-,18-;12-,13-;;/m00../s1
InChIKeyGDKTUTXWBPLUPW-RQJJXRLESA-N
XLogP8.29
TPSA133.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.74
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride with MolForge

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Related Compounds

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine
CID 58335727
3-[6-[2-(4-Ethylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 58335855
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]-N,N-dimethylpiperidin-4-amine
CID 67028750
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]imidazo[1,2-b]pyridazine
CID 67029098
2-(Difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278202
2,3-Dimethyl-6-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278214
2,3-Dimethyl-6-[2-(1-methyl-4-pyrazin-2-ylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine;3,8-dimethyl-6-[2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278245
2-[1-Fluoro-2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-8-[2-[2-[2-fluoro-2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 123203190
2-[1,1-Difluoro-2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-8-[2-[2-[2,2-difluoro-2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 123659764
4-[6-[2-[(2-chloroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,5-difluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035490
4-Chloro-1-[2-[4-[3-[4-chloro-5-phenyl-1-(3,3,3-trifluoropropyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]imidazol-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
CID 134413659
6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-3-[6-[2-(4-propylpiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]imidazo[1,2-b]pyridazine
CID 143894914

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride?
The IUPAC name of 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride (CID 158527023) is 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride.
What is the SMILES notation for 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride?
The canonical SMILES for 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride is C[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(-c3ccccc3)nn3ccnc23)n1.C[C@H]1CC[C@H](C)N1c1cccc(Cc2cc(Cl)nn3ccnc23)n1.Cl.OB(O)c1ccccc1.
What is the InChIKey of 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride?
The InChIKey is GDKTUTXWBPLUPW-RQJJXRLESA-N. The full InChI is InChI=1S/C24H25N5.C18H20ClN5.C6H7BO2.ClH/c1-17-11-12-18(2)29(17)23-10-6-9-21(26-23)15-20-16-22(19-7-4-3-5-8-19)27-28-14-13-25-24(20)28;1-12-6-7-13(2)24(12)17-5-3-4-15(21-17)10-14-11-16(19)22-23-9-8-20-18(14)23;8-7(9)6-4-2-1-3-5-6;/h3-10,13-14,16-18H,11-12,15H2,1-2H3;3-5,8-9,11-13H,6-7,10H2,1-2H3;1-5,8-9H;1H/t17-,18-;12-,13-;;/m00../s1.
What are the key properties of 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride?
6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride has a molecular weight of 883.74 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;8-[[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-6-phenylimidazo[1,2-b]pyridazine;phenylboronic acid;hydrochloride is sourced from PubChem (CID 158527023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).