tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate

C19H27ClN6O2 — CID 168903014

IUPACtert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(c1cn(-c2cc(Cl)nnc2N)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN6O2/c1-12(13-5-7-25(8-6-13)18(27)28-19(2,3)4)14-10-26(11-22-14)15-9-16(20)23-24-17(15)21/h9-13H,5-8H2,1-4H3,(H2,21,24)
InChIKeyBQZOGJQLFYIOOP-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 168903014) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID168903014
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Nametert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(c1cn(-c2cc(Cl)nnc2N)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClN6O2/c1-12(13-5-7-25(8-6-13)18(27)28-19(2,3)4)14-10-26(11-22-14)15-9-16(20)23-24-17(15)21/h9-13H,5-8H2,1-4H3,(H2,21,24)
InChIKeyBQZOGJQLFYIOOP-UHFFFAOYSA-N
XLogP3.65
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
CID 168903628
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-methylsulfonyloxymethyl]piperidine-1-carboxylate
CID 11453932
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 8-(3-amino-6-chloropyridazin-4-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 168901287
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-[1-(3-amino-6-methylpyridazin-4-yl)-3-methylpyrazol-4-yl]piperazine-1-carboxylate
CID 170625025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate (CID 168903014) is tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate is CC(c1cn(-c2cc(Cl)nnc2N)cn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is BQZOGJQLFYIOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2/c1-12(13-5-7-25(8-6-13)18(27)28-19(2,3)4)14-10-26(11-22-14)15-9-16(20)23-24-17(15)21/h9-13H,5-8H2,1-4H3,(H2,21,24).
What are the key properties of tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 406.92 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 168903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).