3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

C29H39BBrN7O4 — CID 90731914

IUPAC3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CN1CCN(c2ccc3ncc(Br)n3n2)CC1
InChIInChI=1S/C18H25BN2O4.C11H14BrN5/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-15-4-6-16(7-5-15)11-3-2-10-13-8-9(12)17(10)14-11/h8-11H,1-7H3;2-3,8H,4-7H2,1H3
InChIKeyJXLPDHAQWDTRKX-UHFFFAOYSA-N
MW640.39 g/mol
LogP4.36
Rot. Bonds2

About 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (PubChem CID 90731914) has the molecular formula C29H39BBrN7O4 and a molecular weight of 640.39 g/mol. Its IUPAC name is 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.

Molecular Properties

Compound Name3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
PubChem CID90731914
Molecular FormulaC29H39BBrN7O4
Molecular Weight640.39 g/mol
Exact Mass639.23
IUPAC Name3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CN1CCN(c2ccc3ncc(Br)n3n2)CC1
InChIInChI=1S/C18H25BN2O4.C11H14BrN5/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-15-4-6-16(7-5-15)11-3-2-10-13-8-9(12)17(10)14-11/h8-11H,1-7H3;2-3,8H,4-7H2,1H3
InChIKeyJXLPDHAQWDTRKX-UHFFFAOYSA-N
XLogP4.36
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
CID 68647817
3-bromo-2-chloropyridine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;palladium;tetrakis(triphenylphosphane)
CID 160828162
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
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
3-bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[1,2-b]pyridazine
CID 169237106
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 175911590
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The IUPAC name of 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (CID 90731914) is 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.
What is the SMILES notation for 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The canonical SMILES for 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CN1CCN(c2ccc3ncc(Br)n3n2)CC1.
What is the InChIKey of 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The InChIKey is JXLPDHAQWDTRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O4.C11H14BrN5/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-15-4-6-16(7-5-15)11-3-2-10-13-8-9(12)17(10)14-11/h8-11H,1-7H3;2-3,8H,4-7H2,1H3.
What are the key properties of 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate has a molecular weight of 640.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-methylpiperazin-1-yl)imidazo[1,2-b]pyridazine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is sourced from PubChem (CID 90731914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).