6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

About 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 154662995) has the molecular formula C21H24N8O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name	6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID	154662995
Molecular Formula	C21H24N8O3
Molecular Weight	439.49 g/mol
Exact Mass	439.22
IUPAC Name	6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES	[2H]C([2H])([2H])NC(=O)c1nnc(NC2(C=C)COC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChI	InChI=1S/C21H24N8O3/c1-5-21(10-32-11-21)25-16-9-15(17(27-26-16)20(30)22-2)24-14-8-6-7-13(18(14)31-4)19-23-12-29(3)28-19/h5-9,12H,1,10-11H2,2-4H3,(H,22,30)(H2,24,25,26)/i2D3
InChIKey	WDMRXTHPKCBSDF-BMSJAHLVSA-N
XLogP	1.75
TPSA	128.11 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 154662995) is 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC2(C=C)COC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is WDMRXTHPKCBSDF-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-5-21(10-32-11-21)25-16-9-15(17(27-26-16)20(30)22-2)24-14-8-6-7-13(18(14)31-4)19-23-12-29(3)28-19/h5-9,12H,1,10-11H2,2-4H3,(H,22,30)(H2,24,25,26)/i2D3.

What are the key properties of 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 154662995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).