4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine

C28H23N9OS — CID 86582762

IUPAC4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESC(=C/c1nc2c(N3CCOCC3)ccnn2c1-c1ccc(Sc2cn[nH]n2)nc1)\c1ccc2ccccc2n1
InChIInChI=1S/C28H23N9OS/c1-2-4-22-19(3-1)5-7-21(32-22)8-9-23-27(20-6-10-25(29-17-20)39-26-18-30-35-34-26)37-28(33-23)24(11-12-31-37)36-13-15-38-16-14-36/h1-12,17-18H,13-16H2,(H,30,34,35)/b9-8+
InChIKeyAWUKZHOXKLAZGF-CMDGGOBGSA-N
MW533.62 g/mol
LogP4.62
Rot. Bonds6

About 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine

4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine (PubChem CID 86582762) has the molecular formula C28H23N9OS and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
PubChem CID86582762
Molecular FormulaC28H23N9OS
Molecular Weight533.62 g/mol
Exact Mass533.17
IUPAC Name4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILESC(=C/c1nc2c(N3CCOCC3)ccnn2c1-c1ccc(Sc2cn[nH]n2)nc1)\c1ccc2ccccc2n1
InChIInChI=1S/C28H23N9OS/c1-2-4-22-19(3-1)5-7-21(32-22)8-9-23-27(20-6-10-25(29-17-20)39-26-18-30-35-34-26)37-28(33-23)24(11-12-31-37)36-13-15-38-16-14-36/h1-12,17-18H,13-16H2,(H,30,34,35)/b9-8+
InChIKeyAWUKZHOXKLAZGF-CMDGGOBGSA-N
XLogP4.62
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine?
The IUPAC name of 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine (CID 86582762) is 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine.
What is the SMILES notation for 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine?
The canonical SMILES for 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine is C(=C/c1nc2c(N3CCOCC3)ccnn2c1-c1ccc(Sc2cn[nH]n2)nc1)\c1ccc2ccccc2n1.
What is the InChIKey of 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine?
The InChIKey is AWUKZHOXKLAZGF-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H23N9OS/c1-2-4-22-19(3-1)5-7-21(32-22)8-9-23-27(20-6-10-25(29-17-20)39-26-18-30-35-34-26)37-28(33-23)24(11-12-31-37)36-13-15-38-16-14-36/h1-12,17-18H,13-16H2,(H,30,34,35)/b9-8+.
What are the key properties of 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine?
4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine has a molecular weight of 533.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-quinolin-2-ylethenyl]-3-[6-(2H-triazol-4-ylsulfanyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine is sourced from PubChem (CID 86582762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).