6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride

C42H43BCl2N12O2 — CID 158508944

IUPAC6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride
SMILESCl.Clc1cc(Nc2cccc(N3CCCC3)n2)c2nccn2n1.OB(O)c1ccccc1.c1ccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)cc1
InChIInChI=1S/C21H20N6.C15H15ClN6.C6H7BO2.ClH/c1-2-7-16(8-3-1)17-15-18(21-22-11-14-27(21)25-17)23-19-9-6-10-20(24-19)26-12-4-5-13-26;16-12-10-11(15-17-6-9-22(15)20-12)18-13-4-3-5-14(19-13)21-7-1-2-8-21;8-7(9)6-4-2-1-3-5-6;/h1-3,6-11,14-15H,4-5,12-13H2,(H,23,24);3-6,9-10H,1-2,7-8H2,(H,18,19);1-5,8-9H;1H
InChIKeyNNCRIKBWVKLTJH-UHFFFAOYSA-N
MW829.61 g/mol
LogP7.04
Rot. Bonds8

About 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride

6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride (PubChem CID 158508944) has the molecular formula C42H43BCl2N12O2 and a molecular weight of 829.61 g/mol. Its IUPAC name is 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride
PubChem CID158508944
Molecular FormulaC42H43BCl2N12O2
Molecular Weight829.61 g/mol
Exact Mass828.31
IUPAC Name6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride
SMILESCl.Clc1cc(Nc2cccc(N3CCCC3)n2)c2nccn2n1.OB(O)c1ccccc1.c1ccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)cc1
InChIInChI=1S/C21H20N6.C15H15ClN6.C6H7BO2.ClH/c1-2-7-16(8-3-1)17-15-18(21-22-11-14-27(21)25-17)23-19-9-6-10-20(24-19)26-12-4-5-13-26;16-12-10-11(15-17-6-9-22(15)20-12)18-13-4-3-5-14(19-13)21-7-1-2-8-21;8-7(9)6-4-2-1-3-5-6;/h1-3,6-11,14-15H,4-5,12-13H2,(H,23,24);3-6,9-10H,1-2,7-8H2,(H,18,19);1-5,8-9H;1H
InChIKeyNNCRIKBWVKLTJH-UHFFFAOYSA-N
XLogP7.04
TPSA157.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.61
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride with MolForge

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Related Compounds

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 135156530
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
US9815842, Example 84
CID 118540144
4-(3-chlorophenyl)-N-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propyl)pyridazino[4,5-b]indolizin-1-amine
CID 46884096
US10544143, Example 73
CID 138686806
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride?
The IUPAC name of 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride (CID 158508944) is 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride.
What is the SMILES notation for 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride?
The canonical SMILES for 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride is Cl.Clc1cc(Nc2cccc(N3CCCC3)n2)c2nccn2n1.OB(O)c1ccccc1.c1ccc(-c2cc(Nc3cccc(N4CCCC4)n3)c3nccn3n2)cc1.
What is the InChIKey of 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride?
The InChIKey is NNCRIKBWVKLTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6.C15H15ClN6.C6H7BO2.ClH/c1-2-7-16(8-3-1)17-15-18(21-22-11-14-27(21)25-17)23-19-9-6-10-20(24-19)26-12-4-5-13-26;16-12-10-11(15-17-6-9-22(15)20-12)18-13-4-3-5-14(19-13)21-7-1-2-8-21;8-7(9)6-4-2-1-3-5-6;/h1-3,6-11,14-15H,4-5,12-13H2,(H,23,24);3-6,9-10H,1-2,7-8H2,(H,18,19);1-5,8-9H;1H.
What are the key properties of 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride?
6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride has a molecular weight of 829.61 g/mol, XLogP of 7.04, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;phenylboronic acid;6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine;hydrochloride is sourced from PubChem (CID 158508944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).