tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

C28H29BrN4O3 — CID 86716498

IUPACtert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCOc1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12
InChIInChI=1S/C28H29BrN4O3/c1-27(2,3)36-26(34)31-28(15-8-16-28)20-13-11-18(12-14-20)23-24(19-9-6-5-7-10-19)33-25(30-23)21(35-4)17-22(29)32-33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,34)
InChIKeyUNHITNLMFDCFHW-UHFFFAOYSA-N
MW549.47 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 86716498) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID86716498
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Nametert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCOc1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12
InChIInChI=1S/C28H29BrN4O3/c1-27(2,3)36-26(34)31-28(15-8-16-28)20-13-11-18(12-14-20)23-24(19-9-6-5-7-10-19)33-25(30-23)21(35-4)17-22(29)32-33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,34)
InChIKeyUNHITNLMFDCFHW-UHFFFAOYSA-N
XLogP6.74
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid
CID 70817997
tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
CID 161025126
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 160930040
tert-butyl N-[1-[4-(7-methoxy-3-phenylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665421
tert-butyl N-[1-[4-(7-bromo-3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665545
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 66665070
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(3-phenyl-7-pyrazol-1-ylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665928
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
[1-[2-(6,8-dimethoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid
CID 172752226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (CID 86716498) is tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is COc1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12.
What is the InChIKey of tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is UNHITNLMFDCFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-27(2,3)36-26(34)31-28(15-8-16-28)20-13-11-18(12-14-20)23-24(19-9-6-5-7-10-19)33-25(30-23)21(35-4)17-22(29)32-33/h5-7,9-14,17H,8,15-16H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 549.47 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 86716498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).