ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate

C27H32N6O2S — CID 144760429

IUPACethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(C)cc5)cs4)n3n2)CC1
InChIInChI=1S/C27H32N6O2S/c1-5-21-25(31(4)27-29-22(17-36-27)19-9-7-18(3)8-10-19)33-23(28-21)11-12-24(30-33)32-15-13-20(14-16-32)26(34)35-6-2/h7-12,17,20H,5-6,13-16H2,1-4H3
InChIKeyYCIRUJVSBWMYMU-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.27
Rot. Bonds7

About ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate

ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 144760429) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID144760429
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Nameethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(C)cc5)cs4)n3n2)CC1
InChIInChI=1S/C27H32N6O2S/c1-5-21-25(31(4)27-29-22(17-36-27)19-9-7-18(3)8-10-19)33-23(28-21)11-12-24(30-33)32-15-13-20(14-16-32)26(34)35-6-2/h7-12,17,20H,5-6,13-16H2,1-4H3
InChIKeyYCIRUJVSBWMYMU-UHFFFAOYSA-N
XLogP5.27
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanamide
CID 117761962
N-(2-ethyl-6-(4-morpholino-piperidin-1-yl) imidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 117762108
3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propan-1-ol
CID 117762984
1-(2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl)ethyl)pyrrolidin-2-one
CID 117763332
N-(2-ethyl-6-(4-(2-methoxyethyl) piperazin-1-yl)imidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 117763356
2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 117763384
(1-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-3-yl)methanol
CID 117763420
[1-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-b]pyridazin-6-yl)-piperidin-3-ylmethyl]-carbamic acid tert-butyl ester
CID 117763493
1-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-3-ol
CID 117763556
N-(2-(4-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl)ethyl)acetamide
CID 117763691
2-(1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl)-N,N-dimethylacetamide
CID 117763716
Tert-butyl 1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-4-ylcarbamate
CID 117763757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 144760429) is ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(C)cc5)cs4)n3n2)CC1.
What is the InChIKey of ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is YCIRUJVSBWMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-5-21-25(31(4)27-29-22(17-36-27)19-9-7-18(3)8-10-19)33-23(28-21)11-12-24(30-33)32-15-13-20(14-16-32)26(34)35-6-2/h7-12,17,20H,5-6,13-16H2,1-4H3.
What are the key properties of ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate?
ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-ethyl-3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 144760429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).