tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate

C27H31N5O5 — CID 168873745

IUPACtert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cnc4ccc(NC5CCCN(C(=O)OC(C)(C)C)C5)nn34)ccc2o1
InChIInChI=1S/C27H31N5O5/c1-5-35-25(33)22-14-18-13-17(8-9-21(18)36-22)20-15-28-24-11-10-23(30-32(20)24)29-19-7-6-12-31(16-19)26(34)37-27(2,3)4/h8-11,13-15,19H,5-7,12,16H2,1-4H3,(H,29,30)
InChIKeyNPDNUEXXPSIHNF-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 168873745) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate
PubChem CID168873745
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Nametert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cnc4ccc(NC5CCCN(C(=O)OC(C)(C)C)C5)nn34)ccc2o1
InChIInChI=1S/C27H31N5O5/c1-5-35-25(33)22-14-18-13-17(8-9-21(18)36-22)20-15-28-24-11-10-23(30-32(20)24)29-19-7-6-12-31(16-19)26(34)37-27(2,3)4/h8-11,13-15,19H,5-7,12,16H2,1-4H3,(H,29,30)
InChIKeyNPDNUEXXPSIHNF-UHFFFAOYSA-N
XLogP5.13
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidine-1-carboxylate
CID 58857733
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562032
tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 140500493
ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 171483008
ethyl 5-chloro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 68960873
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
tert-butyl (3S)-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 58303375
tert-butyl (3S)-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67241993
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate (CID 168873745) is tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate is CCOC(=O)c1cc2cc(-c3cnc4ccc(NC5CCCN(C(=O)OC(C)(C)C)C5)nn34)ccc2o1.
What is the InChIKey of tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is NPDNUEXXPSIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-5-35-25(33)22-14-18-13-17(8-9-21(18)36-22)20-15-28-24-11-10-23(30-32(20)24)29-19-7-6-12-31(16-19)26(34)37-27(2,3)4/h8-11,13-15,19H,5-7,12,16H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-ethoxycarbonyl-1-benzofuran-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 168873745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).