methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

C27H34N6O3 — CID 167450486

IUPACmethyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(-c5cc(C6CC6)n(C6CCCCO6)n5)n4n3)(CC1)CC2
InChIInChI=1S/C27H34N6O3/c1-35-25(34)26-9-12-27(13-10-26,14-11-26)29-22-7-8-23-28-17-21(32(23)31-22)19-16-20(18-5-6-18)33(30-19)24-4-2-3-15-36-24/h7-8,16-18,24H,2-6,9-15H2,1H3,(H,29,31)
InChIKeyLKAJYXIFDUMLQB-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.85
Rot. Bonds6

About methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450486) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450486
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Namemethyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(-c5cc(C6CC6)n(C6CCCCO6)n5)n4n3)(CC1)CC2
InChIInChI=1S/C27H34N6O3/c1-35-25(34)26-9-12-27(13-10-26,14-11-26)29-22-7-8-23-28-17-21(32(23)31-22)19-16-20(18-5-6-18)33(30-19)24-4-2-3-15-36-24/h7-8,16-18,24H,2-6,9-15H2,1H3,(H,29,31)
InChIKeyLKAJYXIFDUMLQB-UHFFFAOYSA-N
XLogP4.85
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450486) is methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(Nc3ccc4ncc(-c5cc(C6CC6)n(C6CCCCO6)n5)n4n3)(CC1)CC2.
What is the InChIKey of methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is LKAJYXIFDUMLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-35-25(34)26-9-12-27(13-10-26,14-11-26)29-22-7-8-23-28-17-21(32(23)31-22)19-16-20(18-5-6-18)33(30-19)24-4-2-3-15-36-24/h7-8,16-18,24H,2-6,9-15H2,1H3,(H,29,31).
What are the key properties of methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[5-cyclopropyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).