4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine

C30H28N8O — CID 86582454

IUPAC4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESC(#Cc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C30H28N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-7,10-12,21,31H,13-20H2
InChIKeyFMNJHXYIMRMMCL-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.99
Rot. Bonds3

About 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine

4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine (PubChem CID 86582454) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
PubChem CID86582454
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESC(#Cc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1
InChIInChI=1S/C30H28N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-7,10-12,21,31H,13-20H2
InChIKeyFMNJHXYIMRMMCL-UHFFFAOYSA-N
XLogP2.99
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Pf-04217903
CID 17754438
Ldn-212854
CID 60182388
Bay-41-8543
CID 9953906
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Vabametkib
CID 73504719
Pyrazolo pyrimidine, 5k
CID 25196900
Wye-687
CID 25229450
4-(6-(1H-Indol-5-yl)-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine
CID 25229526

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The IUPAC name of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine (CID 86582454) is 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine.
What is the SMILES notation for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The canonical SMILES for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine is C(#Cc1nc2c(N3CCOCC3)ccnn2c1-c1ccc(N2CCNCC2)nc1)c1ccc2ccccc2n1.
What is the InChIKey of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The InChIKey is FMNJHXYIMRMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-7,10-12,21,31H,13-20H2.
What are the key properties of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine has a molecular weight of 516.61 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine is sourced from PubChem (CID 86582454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).