tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate

C19H30N6O2 — CID 126689939

IUPACtert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCCc1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2c1NC
InChIInChI=1S/C19H30N6O2/c1-6-14-17(20-5)25-15(21-14)8-9-16(22-25)23-10-7-11-24(13-12-23)18(26)27-19(2,3)4/h8-9,20H,6-7,10-13H2,1-5H3
InChIKeyOOAGTWXIYQJCRT-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate (PubChem CID 126689939) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate
PubChem CID126689939
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Nametert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate
SMILESCCc1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2c1NC
InChIInChI=1S/C19H30N6O2/c1-6-14-17(20-5)25-15(21-14)8-9-16(22-25)23-10-7-11-24(13-12-23)18(26)27-19(2,3)4/h8-9,20H,6-7,10-13H2,1-5H3
InChIKeyOOAGTWXIYQJCRT-UHFFFAOYSA-N
XLogP2.78
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
CID 68647817
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933625
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(1-ethyl-6-oxopyridazin-3-yl)piperazine-1-carboxylate
CID 163353157
tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
CID 68648101
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(4,5,6-triethyl-2-pyridinyl)piperazine-1-carboxylate
CID 168992441
tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane
CID 157334528
tert-butyl 4-(3-amino-2-ethylpyrazolo[1,5-a]pyrimidin-5-yl)piperazine-1-carboxylate
CID 150003541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate (CID 126689939) is tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate is CCc1nc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2c1NC.
What is the InChIKey of tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is OOAGTWXIYQJCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-6-14-17(20-5)25-15(21-14)8-9-16(22-25)23-10-7-11-24(13-12-23)18(26)27-19(2,3)4/h8-9,20H,6-7,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 126689939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).