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

C29H30N8OS — CID 86582302

IUPAC4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESc1ccc2nc(SCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1
InChIInChI=1S/C29H30N8OS/c1-2-4-23-21(3-1)6-8-27(33-23)39-20-24-28(22-5-7-26(31-19-22)36-13-11-30-12-14-36)37-29(34-24)25(9-10-32-37)35-15-17-38-18-16-35/h1-10,19,30H,11-18,20H2
InChIKeyIETOARBBCSQTOH-UHFFFAOYSA-N
MW538.68 g/mol
LogP3.88
Rot. Bonds6

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

4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine (PubChem CID 86582302) has the molecular formula C29H30N8OS and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
PubChem CID86582302
Molecular FormulaC29H30N8OS
Molecular Weight538.68 g/mol
Exact Mass538.23
IUPAC Name4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESc1ccc2nc(SCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1
InChIInChI=1S/C29H30N8OS/c1-2-4-23-21(3-1)6-8-27(33-23)39-20-24-28(22-5-7-26(31-19-22)36-13-11-30-12-14-36)37-29(34-24)25(9-10-32-37)35-15-17-38-18-16-35/h1-10,19,30H,11-18,20H2
InChIKeyIETOARBBCSQTOH-UHFFFAOYSA-N
XLogP3.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Pyrazolo pyrimidine, 5k
CID 25196900
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 86582454
2-(6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinolin-3-ylamino)ethanol
CID 86696263
N-(6-(3H-imidazo[4,5-b]pyridin-6-yl)-2-morpholinopyrimidin-4-yl)quinolin-3-amine
CID 53321410
N-(1-methylpiperidin-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-amine
CID 71537208
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxetan-3-yl)quinolin-3-amine
CID 89443184
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxan-4-yl)quinolin-3-amine
CID 89443384
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-ylmethyl)quinolin-3-amine
CID 89445509
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(oxolan-3-yl)quinolin-3-amine
CID 89451640
4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728539
4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 117728565

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The IUPAC name of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine (CID 86582302) is 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine.
What is the SMILES notation for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The canonical SMILES for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine is c1ccc2nc(SCc3nc4c(N5CCOCC5)ccnn4c3-c3ccc(N4CCNCC4)nc3)ccc2c1.
What is the InChIKey of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
The InChIKey is IETOARBBCSQTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8OS/c1-2-4-23-21(3-1)6-8-27(33-23)39-20-24-28(22-5-7-26(31-19-22)36-13-11-30-12-14-36)37-29(34-24)25(9-10-32-37)35-15-17-38-18-16-35/h1-10,19,30H,11-18,20H2.
What are the key properties of 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine?
4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine has a molecular weight of 538.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine is sourced from PubChem (CID 86582302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).