ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

C27H28N8O4 — CID 170555595

IUPACethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ccn(C)n4)c3=O)nn12
InChIInChI=1S/C27H28N8O4/c1-5-39-27(37)22-16-28-25-21(32(2)17-18-8-10-19(38-4)11-9-18)15-23(30-35(22)25)29-20-7-6-13-34(26(20)36)24-12-14-33(3)31-24/h6-16H,5,17H2,1-4H3,(H,29,30)
InChIKeyXZBYHRFOHXGSED-UHFFFAOYSA-N
MW528.57 g/mol
LogP3.18
Rot. Bonds9

About ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 170555595) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID170555595
Molecular FormulaC27H28N8O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Nameethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ccn(C)n4)c3=O)nn12
InChIInChI=1S/C27H28N8O4/c1-5-39-27(37)22-16-28-25-21(32(2)17-18-8-10-19(38-4)11-9-18)15-23(30-35(22)25)29-20-7-6-13-34(26(20)36)24-12-14-33(3)31-24/h6-16H,5,17H2,1-4H3,(H,29,30)
InChIKeyXZBYHRFOHXGSED-UHFFFAOYSA-N
XLogP3.18
TPSA120.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 170555595) is ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(-c4ccn(C)n4)c3=O)nn12.
What is the InChIKey of ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is XZBYHRFOHXGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4/c1-5-39-27(37)22-16-28-25-21(32(2)17-18-8-10-19(38-4)11-9-18)15-23(30-35(22)25)29-20-7-6-13-34(26(20)36)24-12-14-33(3)31-24/h6-16H,5,17H2,1-4H3,(H,29,30).
What are the key properties of ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 528.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 170555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).