tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate

C16H21ClIN5O2 — CID 135217176

IUPACtert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cc(Cl)nn2c1I
InChIInChI=1S/C16H21ClIN5O2/c1-10-13(18)23-14(19-10)11(9-12(17)20-23)21-5-7-22(8-6-21)15(24)25-16(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPJJJIYOYRHPSBG-UHFFFAOYSA-N
MW477.73 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate (PubChem CID 135217176) has the molecular formula C16H21ClIN5O2 and a molecular weight of 477.73 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate
PubChem CID135217176
Molecular FormulaC16H21ClIN5O2
Molecular Weight477.73 g/mol
Exact Mass477.04
IUPAC Nametert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cc(Cl)nn2c1I
InChIInChI=1S/C16H21ClIN5O2/c1-10-13(18)23-14(19-10)11(9-12(17)20-23)21-5-7-22(8-6-21)15(24)25-16(2,3)4/h9H,5-8H2,1-4H3
InChIKeyPJJJIYOYRHPSBG-UHFFFAOYSA-N
XLogP3.35
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[2-(4-fluorophenyl)-3-iodo-7,8-dimethylimidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 59406959
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
CID 178002085
CID 178002085
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate (CID 135217176) is tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate is Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cc(Cl)nn2c1I.
What is the InChIKey of tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate?
The InChIKey is PJJJIYOYRHPSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClIN5O2/c1-10-13(18)23-14(19-10)11(9-12(17)20-23)21-5-7-22(8-6-21)15(24)25-16(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate has a molecular weight of 477.73 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 135217176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).