N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride

C48H49BCl2N14O2 — CID 159198181

IUPACN-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride
SMILESCC(C)(C)n1ccc(-c2cccc(Nc3cc(-c4ccccc4)nn4ccnc34)n2)n1.CC(C)(C)n1ccc(-c2cccc(Nc3cc(Cl)nn4ccnc34)n2)n1.Cl.OB(O)c1ccccc1
InChIInChI=1S/C24H23N7.C18H18ClN7.C6H7BO2.ClH/c1-24(2,3)31-14-12-19(29-31)18-10-7-11-22(26-18)27-21-16-20(17-8-5-4-6-9-17)28-30-15-13-25-23(21)30;1-18(2,3)26-9-7-13(23-26)12-5-4-6-16(21-12)22-14-11-15(19)24-25-10-8-20-17(14)25;8-7(9)6-4-2-1-3-5-6;/h4-16H,1-3H3,(H,26,27);4-11H,1-3H3,(H,21,22);1-5,8-9H;1H
InChIKeyHIRHCZJJCPEGHV-UHFFFAOYSA-N
MW935.73 g/mol
LogP9.08
Rot. Bonds8

About N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride

N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride (PubChem CID 159198181) has the molecular formula C48H49BCl2N14O2 and a molecular weight of 935.73 g/mol. Its IUPAC name is N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride.

Molecular Properties

Compound NameN-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride
PubChem CID159198181
Molecular FormulaC48H49BCl2N14O2
Molecular Weight935.73 g/mol
Exact Mass934.36
IUPAC NameN-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride
SMILESCC(C)(C)n1ccc(-c2cccc(Nc3cc(-c4ccccc4)nn4ccnc34)n2)n1.CC(C)(C)n1ccc(-c2cccc(Nc3cc(Cl)nn4ccnc34)n2)n1.Cl.OB(O)c1ccccc1
InChIInChI=1S/C24H23N7.C18H18ClN7.C6H7BO2.ClH/c1-24(2,3)31-14-12-19(29-31)18-10-7-11-22(26-18)27-21-16-20(17-8-5-4-6-9-17)28-30-15-13-25-23(21)30;1-18(2,3)26-9-7-13(23-26)12-5-4-6-16(21-12)22-14-11-15(19)24-25-10-8-20-17(14)25;8-7(9)6-4-2-1-3-5-6;/h4-16H,1-3H3,(H,26,27);4-11H,1-3H3,(H,21,22);1-5,8-9H;1H
InChIKeyHIRHCZJJCPEGHV-UHFFFAOYSA-N
XLogP9.08
TPSA186.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.73
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride with MolForge

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Related Compounds

6-(2-chlorophenyl)-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526078
6-(3-chlorophenyl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 71526443
US10202390, Example 9
CID 124159012
US11420970, Example 249
CID 156073197
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520947
1-[1-(6-Chloro-1-pyridin-3-ylindazol-3-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164520959
US10202390, Example 20
CID 124159000
US11420970, Example 222
CID 156073280
US11420970, Example 225
CID 156073281
1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 145964283
(1S)-1-(4-chloro-2-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032969
(1R)-1-(4-chloro-2-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032979

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride?
The IUPAC name of N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride (CID 159198181) is N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride.
What is the SMILES notation for N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride?
The canonical SMILES for N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride is CC(C)(C)n1ccc(-c2cccc(Nc3cc(-c4ccccc4)nn4ccnc34)n2)n1.CC(C)(C)n1ccc(-c2cccc(Nc3cc(Cl)nn4ccnc34)n2)n1.Cl.OB(O)c1ccccc1.
What is the InChIKey of N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride?
The InChIKey is HIRHCZJJCPEGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7.C18H18ClN7.C6H7BO2.ClH/c1-24(2,3)31-14-12-19(29-31)18-10-7-11-22(26-18)27-21-16-20(17-8-5-4-6-9-17)28-30-15-13-25-23(21)30;1-18(2,3)26-9-7-13(23-26)12-5-4-6-16(21-12)22-14-11-15(19)24-25-10-8-20-17(14)25;8-7(9)6-4-2-1-3-5-6;/h4-16H,1-3H3,(H,26,27);4-11H,1-3H3,(H,21,22);1-5,8-9H;1H.
What are the key properties of N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride?
N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride has a molecular weight of 935.73 g/mol, XLogP of 9.08, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-chloroimidazo[1,2-b]pyridazin-8-amine;N-[6-(1-tert-butylpyrazol-3-yl)-2-pyridinyl]-6-phenylimidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;hydrochloride is sourced from PubChem (CID 159198181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).