ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

C38H41BrCl2N8O8 — CID 159126135

IUPACethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H20BrClN4O4.C19H21ClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12;1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10,26H,3,8-9,11H2,1-2H3;4-7,10-11,25H,3,8-9,12H2,1-2H3
InChIKeyKGHKIWAIWSSBSN-UHFFFAOYSA-N
MW888.60 g/mol
LogP5.90
Rot. Bonds16

About ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 159126135) has the molecular formula C38H41BrCl2N8O8 and a molecular weight of 888.60 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID159126135
Molecular FormulaC38H41BrCl2N8O8
Molecular Weight888.60 g/mol
Exact Mass886.16
IUPAC Nameethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12
InChIInChI=1S/C19H20BrClN4O4.C19H21ClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12;1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10,26H,3,8-9,11H2,1-2H3;4-7,10-11,25H,3,8-9,12H2,1-2H3
InChIKeyKGHKIWAIWSSBSN-UHFFFAOYSA-N
XLogP5.90
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

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Related Compounds

6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carbaldehyde
CID 118155386
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118155218
ethyl 6-chloro-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxylate
CID 155007539
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
6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 169148321
6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624628
6-chloro-8-[(4-methoxyphenyl)methyl-(5-methyl-2-pyridinyl)amino]-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 59624858
6-chloro-3-isocyano-N-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)imidazo[1,2-b]pyridazin-8-amine
CID 140943124
8-[ethyl-[(4-methoxyphenyl)methyl]amino]-6-methylimidazo[1,2-b]pyridazine-3-carbonitrile
CID 70959519
ethyl N-[4-amino-2-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]carbamate
CID 110180031
7-bromo-2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155777682
7-bromo-N,N-bis[(4-methoxyphenyl)methyl]-2-(2-methylpropoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021961

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 159126135) is ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)c(Br)c(Cl)nn12.CCOC(=O)c1cnc2c(N(CCO)Cc3ccc(OC)cc3)cc(Cl)nn12.
What is the InChIKey of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is KGHKIWAIWSSBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN4O4.C19H21ClN4O4/c1-3-29-19(27)14-10-22-18-16(15(20)17(21)23-25(14)18)24(8-9-26)11-12-4-6-13(28-2)7-5-12;1-3-28-19(26)16-11-21-18-15(10-17(20)22-24(16)18)23(8-9-25)12-13-4-6-14(27-2)7-5-13/h4-7,10,26H,3,8-9,11H2,1-2H3;4-7,10-11,25H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 888.60 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-chloro-8-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 159126135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).