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

C34H34Cl2N8O6 — CID 158543505

IUPAC6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1
InChIInChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(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;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23)
InChIKeyHOUZFWASSWZDHH-UHFFFAOYSA-N
MW721.60 g/mol
LogP5.93
Rot. Bonds11

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

6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 158543505) has the molecular formula C34H34Cl2N8O6 and a molecular weight of 721.60 g/mol. Its IUPAC name is 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID158543505
Molecular FormulaC34H34Cl2N8O6
Molecular Weight721.60 g/mol
Exact Mass720.20
IUPAC Name6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1
InChIInChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(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;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23)
InChIKeyHOUZFWASSWZDHH-UHFFFAOYSA-N
XLogP5.93
TPSA148.92 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

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-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522371
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-phenoxyethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522381
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-chlorophenoxy)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522391
2-(dimethylamino)ethyl 1-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)-4-methylpiperidine-4-carboxylate
CID 118522400
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522509
ethyl 2-(4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]piperidin-1-yl)acetate
CID 118522510
2-Morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
CID 118522542
3-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]-acetyl)piperazin-1-yl]propanoic acid
CID 118522551
ethyl 3-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperazin-1-yl]propanoate
CID 118522574
ethyl 3-[[1-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperidin-4-yl](methyl)amino]propanoate
CID 118522672
Methyl 2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetate
CID 118522730

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 158543505) is 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1.
What is the InChIKey of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is HOUZFWASSWZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3.C16H15ClN4O3/c1-4-26-18(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;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21/h5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 721.60 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 158543505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).