[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone

C28H34ClN5O2 — CID 144817724

IUPAC[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCC4)CC3(C)C)nc12
InChIInChI=1S/C28H34ClN5O2/c1-27(2,3)21-15-22(18-9-11-20(29)12-10-18)31-34-16-23(30-24(21)34)26(36)33-14-13-32(17-28(33,4)5)25(35)19-7-6-8-19/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3
InChIKeyOCYMOPKDHRMVRD-UHFFFAOYSA-N
MW508.07 g/mol
LogP5.21
Rot. Bonds3

About [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone

[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone (PubChem CID 144817724) has the molecular formula C28H34ClN5O2 and a molecular weight of 508.07 g/mol. Its IUPAC name is [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
PubChem CID144817724
Molecular FormulaC28H34ClN5O2
Molecular Weight508.07 g/mol
Exact Mass507.24
IUPAC Name[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCC4)CC3(C)C)nc12
InChIInChI=1S/C28H34ClN5O2/c1-27(2,3)21-15-22(18-9-11-20(29)12-10-18)31-34-16-23(30-24(21)34)26(36)33-14-13-32(17-28(33,4)5)25(35)19-7-6-8-19/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3
InChIKeyOCYMOPKDHRMVRD-UHFFFAOYSA-N
XLogP5.21
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;(3S)-4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3-methylpiperazin-2-one;4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;methyl 4-[4-[6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 158685890
methyl 4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylate
CID 155355533
3-benzyl-1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,5-dimethylimidazolidin-4-one;3-tert-butyl-1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,5-dimethylimidazolidin-4-one;4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-1-methylcyclohexane-1-carboxylic acid;4-[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanenitrile
CID 161384346
[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone
CID 160588427
4-[8-tert-butyl-6-(4,4-difluorocyclohexyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 154069586
4-[8-tert-butyl-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;[4-[8-tert-butyl-6-(4-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;[4-[6-(4-fluorophenyl)-8-(2-fluoropropan-2-yl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 158201701
4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one;[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone;[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 158272010
[4-[8-(2,6-dimethyloxan-4-yl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methanone
CID 123739603
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817833
[1-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-5,7,7-trimethylazepan-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 123814480
azane;(2,2-dimethylpiperazin-1-yl)-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazin-2-yl]methanone;[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 159591685
[4-[8-tert-butyl-6-(3-fluoro-4-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone;4-[8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-1-(2H-pyrrol-4-yl)piperazin-2-one;4-[8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethyl-1-(3H-pyrrol-5-yl)piperazin-2-one;[8-tert-butyl-6-(3-fluoro-4-methylphenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-4H-imidazole-2-carbonyl)piperazin-1-yl]methanone
CID 161311952

Frequently Asked Questions

What is the IUPAC name of [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone (CID 144817724) is [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C(=O)N3CCN(C(=O)C4CCC4)CC3(C)C)nc12.
What is the InChIKey of [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone?
The InChIKey is OCYMOPKDHRMVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O2/c1-27(2,3)21-15-22(18-9-11-20(29)12-10-18)31-34-16-23(30-24(21)34)26(36)33-14-13-32(17-28(33,4)5)25(35)19-7-6-8-19/h9-12,15-16,19H,6-8,13-14,17H2,1-5H3.
What are the key properties of [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone?
[4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone has a molecular weight of 508.07 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-tert-butyl-6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 144817724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).