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

C22H26N6O2 — CID 167450447

IUPACmethyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(-c5cc(C6CC6)[nH]n5)n4n3)(CC1)CC2
InChIInChI=1S/C22H26N6O2/c1-30-20(29)21-6-9-22(10-7-21,11-8-21)24-18-4-5-19-23-13-17(28(19)27-18)16-12-15(25-26-16)14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyJBKADNJLSZJLTF-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.67
Rot. Bonds5

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

methyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450447) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 4-[[3-(5-cyclopropyl-1H-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-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450447
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Namemethyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(Nc3ccc4ncc(-c5cc(C6CC6)[nH]n5)n4n3)(CC1)CC2
InChIInChI=1S/C22H26N6O2/c1-30-20(29)21-6-9-22(10-7-21,11-8-21)24-18-4-5-19-23-13-17(28(19)27-18)16-12-15(25-26-16)14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H,24,27)(H,25,26)
InChIKeyJBKADNJLSZJLTF-UHFFFAOYSA-N
XLogP3.67
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(5-cyclopropyl-1H-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-1H-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-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450447) is methyl 4-[[3-(5-cyclopropyl-1H-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-1H-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-1H-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)[nH]n5)n4n3)(CC1)CC2.
What is the InChIKey of methyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is JBKADNJLSZJLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-30-20(29)21-6-9-22(10-7-21,11-8-21)24-18-4-5-19-23-13-17(28(19)27-18)16-12-15(25-26-16)14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-cyclopropyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).