Ensartinib

C₂₆H₂₇Cl₂FN₆O₃ — CID 56960363

About Ensartinib

Ensartinib (PubChem CID 56960363) has the molecular formula C₂₆H₂₇Cl₂FN₆O₃ and a molecular weight of 561.45 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: Ensartinib
• PubChem CID: 56960363
• Molecular Formula: C₂₆H₂₇Cl₂FN₆O₃
• Molecular Weight: 561.45 g/mol
• Exact Mass: 560.15
• IUPAC Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• SMILES: C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1
• InChI: InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1
• InChIKey: GLYMPHUVMRFTFV-QLFBSQMISA-N
• XLogP: 4.72
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ensartinib?

The IUPAC name of Ensartinib (CID 56960363) is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for Ensartinib?

The canonical SMILES for Ensartinib is C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1.

What is the InChIKey of Ensartinib?

The InChIKey is GLYMPHUVMRFTFV-QLFBSQMISA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1.

What are the key properties of Ensartinib?

Ensartinib has a molecular weight of 561.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ensartinib is sourced from PubChem (CID 56960363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56960363 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5845 — approved-drug record (CC BY-SA 4.0)

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