tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate

C40H57BrN12O4S — CID 158897838

IUPACtert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate
SMILESCCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1N(C)c1nc(Br)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1NC
InChIInChI=1S/C21H28BrN7O2S.C19H29N5O2/c1-6-14-17(27(5)19-24-18(22)26-32-19)29-16(23-14)8-7-15(25-29)13-9-11-28(12-10-13)20(30)31-21(2,3)4;1-6-14-17(20-5)24-16(21-14)8-7-15(22-24)13-9-11-23(12-10-13)18(25)26-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3;7-8,13,20H,6,9-12H2,1-5H3
InChIKeyJFBFLOXWXUUFPT-UHFFFAOYSA-N
MW881.95 g/mol
LogP8.24
Rot. Bonds7

About tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate (PubChem CID 158897838) has the molecular formula C40H57BrN12O4S and a molecular weight of 881.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate
PubChem CID158897838
Molecular FormulaC40H57BrN12O4S
Molecular Weight881.95 g/mol
Exact Mass880.35
IUPAC Nametert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate
SMILESCCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1N(C)c1nc(Br)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1NC
InChIInChI=1S/C21H28BrN7O2S.C19H29N5O2/c1-6-14-17(27(5)19-24-18(22)26-32-19)29-16(23-14)8-7-15(25-29)13-9-11-28(12-10-13)20(30)31-21(2,3)4;1-6-14-17(20-5)24-16(21-14)8-7-15(22-24)13-9-11-23(12-10-13)18(25)26-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3;7-8,13,20H,6,9-12H2,1-5H3
InChIKeyJFBFLOXWXUUFPT-UHFFFAOYSA-N
XLogP8.24
TPSA160.51 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.95
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate (CID 158897838) is tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate is CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1N(C)c1nc(Br)ns1.CCc1nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1NC.
What is the InChIKey of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate?
The InChIKey is JFBFLOXWXUUFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN7O2S.C19H29N5O2/c1-6-14-17(27(5)19-24-18(22)26-32-19)29-16(23-14)8-7-15(25-29)13-9-11-28(12-10-13)20(30)31-21(2,3)4;1-6-14-17(20-5)24-16(21-14)8-7-15(22-24)13-9-11-23(12-10-13)18(25)26-19(2,3)4/h7-8,13H,6,9-12H2,1-5H3;7-8,13,20H,6,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate has a molecular weight of 881.95 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)-methylamino]-2-ethylimidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate;tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158897838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).