tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate

C18H24N6O3 — CID 21098100

IUPACtert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21
InChIInChI=1S/C18H24N6O3/c1-5-6-7-24-14-13(12-19-21-15(14)25)20-16(24)22-8-10-23(11-9-22)17(26)27-18(2,3)4/h12H,7-11H2,1-4H3,(H,21,25)
InChIKeyNEGZVXFDJSNCKD-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.20
Rot. Bonds2

About tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate (PubChem CID 21098100) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate
PubChem CID21098100
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nametert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate
SMILESCC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21
InChIInChI=1S/C18H24N6O3/c1-5-6-7-24-14-13(12-19-21-15(14)25)20-16(24)22-8-10-23(11-9-22)17(26)27-18(2,3)4/h12H,7-11H2,1-4H3,(H,21,25)
InChIKeyNEGZVXFDJSNCKD-UHFFFAOYSA-N
XLogP1.20
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate
CID 23536946
tert-butyl 4-(1-but-2-ynyl-5-methoxycarbonyl-4-oxamoylimidazol-2-yl)piperazine-1-carboxylate
CID 59424163
tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate
CID 23070735
tert-butyl 4-(2,6-dichloro-7-ethylpurin-8-yl)piperazine-1-carboxylate
CID 89039610
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
CID 146251961
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(7-bromo-3-ethyl-1-methyl-2-oxoimidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 71017837
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate (CID 21098100) is tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cn[nH]c(=O)c21.
What is the InChIKey of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate?
The InChIKey is NEGZVXFDJSNCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-5-6-7-24-14-13(12-19-21-15(14)25)20-16(24)22-8-10-23(11-9-22)17(26)27-18(2,3)4/h12H,7-11H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-but-2-ynyl-7-oxo-6H-imidazo[4,5-d]pyridazin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21098100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).