tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate

C22H26BrN5O2 — CID 90393516

IUPACtert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2cc(NC3CC3)c3ncc(Br)n3n2)cc1C
InChIInChI=1S/C22H26BrN5O2/c1-13-6-9-16(10-14(13)2)27(21(29)30-22(3,4)5)19-11-17(25-15-7-8-15)20-24-12-18(23)28(20)26-19/h6,9-12,15,25H,7-8H2,1-5H3
InChIKeyARULAKGCOSFMBA-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate

tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate (PubChem CID 90393516) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate
PubChem CID90393516
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Nametert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2cc(NC3CC3)c3ncc(Br)n3n2)cc1C
InChIInChI=1S/C22H26BrN5O2/c1-13-6-9-16(10-14(13)2)27(21(29)30-22(3,4)5)19-11-17(25-15-7-8-15)20-24-12-18(23)28(20)26-19/h6,9-12,15,25H,7-8H2,1-5H3
InChIKeyARULAKGCOSFMBA-UHFFFAOYSA-N
XLogP5.76
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate with MolForge

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Related Compounds

tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl [4-(3,4-dimethylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]sulfanylformate
CID 143759202
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 68827831
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate?
The IUPAC name of tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate (CID 90393516) is tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)c2cc(NC3CC3)c3ncc(Br)n3n2)cc1C.
What is the InChIKey of tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate?
The InChIKey is ARULAKGCOSFMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-13-6-9-16(10-14(13)2)27(21(29)30-22(3,4)5)19-11-17(25-15-7-8-15)20-24-12-18(23)28(20)26-19/h6,9-12,15,25H,7-8H2,1-5H3.
What are the key properties of tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate?
tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate has a molecular weight of 472.39 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]-N-(3,4-dimethylphenyl)carbamate is sourced from PubChem (CID 90393516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).