ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate

C24H23N5O4 — CID 66940916

IUPACethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C(=O)c2cnc3ccc(Nc4ccc(OC)cc4)nn23)c1
InChIInChI=1S/C24H23N5O4/c1-4-33-24(31)16-6-5-7-18(14-16)28(2)23(30)20-15-25-22-13-12-21(27-29(20)22)26-17-8-10-19(32-3)11-9-17/h5-15H,4H2,1-3H3,(H,26,27)
InChIKeyYLYXISWSRMOWAY-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate

ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate (PubChem CID 66940916) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate
PubChem CID66940916
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Nameethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C(=O)c2cnc3ccc(Nc4ccc(OC)cc4)nn23)c1
InChIInChI=1S/C24H23N5O4/c1-4-33-24(31)16-6-5-7-18(14-16)28(2)23(30)20-15-25-22-13-12-21(27-29(20)22)26-17-8-10-19(32-3)11-9-17/h5-15H,4H2,1-3H3,(H,26,27)
InChIKeyYLYXISWSRMOWAY-UHFFFAOYSA-N
XLogP3.93
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate?
The IUPAC name of ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate (CID 66940916) is ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate.
What is the SMILES notation for ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate?
The canonical SMILES for ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate is CCOC(=O)c1cccc(N(C)C(=O)c2cnc3ccc(Nc4ccc(OC)cc4)nn23)c1.
What is the InChIKey of ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate?
The InChIKey is YLYXISWSRMOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-33-24(31)16-6-5-7-18(14-16)28(2)23(30)20-15-25-22-13-12-21(27-29(20)22)26-17-8-10-19(32-3)11-9-17/h5-15H,4H2,1-3H3,(H,26,27).
What are the key properties of ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate?
ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate has a molecular weight of 445.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-methoxyanilino)imidazo[1,2-b]pyridazine-3-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 66940916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).