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

C42H45ClN10O7 — CID 160811442

IUPACethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(C)c3=O)nn12
InChIInChI=1S/C24H26N6O4.C18H19ClN4O3/c1-5-34-24(32)20-14-25-22-19(29(3)15-16-8-10-17(33-4)11-9-16)13-21(27-30(20)22)26-18-7-6-12-28(2)23(18)31;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12/h6-14H,5,15H2,1-4H3,(H,26,27);5-10H,4,11H2,1-3H3
InChIKeySEIRVTQMDKFJMY-UHFFFAOYSA-N
MW837.34 g/mol
LogP6.20
Rot. Bonds14

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

ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 160811442) has the molecular formula C42H45ClN10O7 and a molecular weight of 837.34 g/mol. Its IUPAC name is ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID160811442
Molecular FormulaC42H45ClN10O7
Molecular Weight837.34 g/mol
Exact Mass836.32
IUPAC Nameethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(C)c3=O)nn12
InChIInChI=1S/C24H26N6O4.C18H19ClN4O3/c1-5-34-24(32)20-14-25-22-19(29(3)15-16-8-10-17(33-4)11-9-16)13-21(27-30(20)22)26-18-7-6-12-28(2)23(18)31;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12/h6-14H,5,15H2,1-4H3,(H,26,27);5-10H,4,11H2,1-3H3
InChIKeySEIRVTQMDKFJMY-UHFFFAOYSA-N
XLogP6.20
TPSA171.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.34
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

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Related Compounds

1-[9-(3-Chloro-4-methoxy-benzylamino)-3-ethyl-3H-2,3,4,7,8-pentaaza-cyclopenta[a]naphthalen-6-yl]-1H-imidazole-4-carboxylic acid methylamide
CID 9805655
2-amino-N-[1-(2-amino-2-oxoethyl)-5-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497465
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497692
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[[2-(dimethylamino)-2-oxoethyl]amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522313
N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522314
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522315
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522317
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(2-morpholin-4-yl-2-oxoethoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522329
methyl 2-[[1-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperidin-4-yl]amino]-acetate
CID 118522334
ethyl 2-[[1-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperidin-4-yl]amino]-acetate
CID 118522348
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522350
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522351

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 160811442) is ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Nc3cccn(C)c3=O)nn12.
What is the InChIKey of ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is SEIRVTQMDKFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4.C18H19ClN4O3/c1-5-34-24(32)20-14-25-22-19(29(3)15-16-8-10-17(33-4)11-9-16)13-21(27-30(20)22)26-18-7-6-12-28(2)23(18)31;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12/h6-14H,5,15H2,1-4H3,(H,26,27);5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 837.34 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[(1-methyl-2-oxo-3-pyridinyl)amino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 160811442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).