N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide

C28H25N7O4 — CID 171853298

About N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 171853298) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 171853298
• Molecular Formula: C28H25N7O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(OC)c2)cc1
• InChI: InChI=1S/C28H25N7O4/c1-15(2)27(36)31-18-9-11-19(12-10-18)35-25(23-24(34-35)28(37)33-32-26(23)29)17-8-13-20(21(14-17)38-4)39-22-7-5-6-16(3)30-22/h5-14H,1H2,2-4H3,(H2,29,32)(H,31,36)(H,33,37)
• InChIKey: COWQYSKKWWZQKN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide (CID 171853298) is N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(OC)c2)cc1.

What is the InChIKey of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is COWQYSKKWWZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-15(2)27(36)31-18-9-11-19(12-10-18)35-25(23-24(34-35)28(37)33-32-26(23)29)17-8-13-20(21(14-17)38-4)39-22-7-5-6-16(3)30-22/h5-14H,1H2,2-4H3,(H2,29,32)(H,31,36)(H,33,37).

What are the key properties of N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 523.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).