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

C25H32N6O3 — CID 167450476

IUPACmethyl 4-[[3-[5-methyl-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(C)n(C6CCCCO6)n5)n4n3)(CC1)CC2
InChIInChI=1S/C25H32N6O3/c1-17-15-18(28-30(17)22-5-3-4-14-34-22)19-16-26-21-7-6-20(29-31(19)21)27-25-11-8-24(9-12-25,10-13-25)23(32)33-2/h6-7,15-16,22H,3-5,8-14H2,1-2H3,(H,27,29)
InChIKeyCCFZJAUXDUOWMK-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.28
Rot. Bonds5

About methyl 4-[[3-[5-methyl-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-methyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450476) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 4-[[3-[5-methyl-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-methyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450476
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Namemethyl 4-[[3-[5-methyl-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(C)n(C6CCCCO6)n5)n4n3)(CC1)CC2
InChIInChI=1S/C25H32N6O3/c1-17-15-18(28-30(17)22-5-3-4-14-34-22)19-16-26-21-7-6-20(29-31(19)21)27-25-11-8-24(9-12-25,10-13-25)23(32)33-2/h6-7,15-16,22H,3-5,8-14H2,1-2H3,(H,27,29)
InChIKeyCCFZJAUXDUOWMK-UHFFFAOYSA-N
XLogP4.28
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-[5-methyl-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-methyl-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-methyl-1-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450476) is methyl 4-[[3-[5-methyl-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-methyl-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-methyl-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(C)n(C6CCCCO6)n5)n4n3)(CC1)CC2.
What is the InChIKey of methyl 4-[[3-[5-methyl-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 CCFZJAUXDUOWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-17-15-18(28-30(17)22-5-3-4-14-34-22)19-16-26-21-7-6-20(29-31(19)21)27-25-11-8-24(9-12-25,10-13-25)23(32)33-2/h6-7,15-16,22H,3-5,8-14H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[3-[5-methyl-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-methyl-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 464.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[5-methyl-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 167450476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).