morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

C27H23N7O2S — CID 118000480

About morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (PubChem CID 118000480) has the molecular formula C27H23N7O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
• PubChem CID: 118000480
• Molecular Formula: C27H23N7O2S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.16
• IUPAC Name: morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2ccc3ncc(C#CC4C=C(Nc5nccs5)N=CC4)n3n2)cc1)N1CCOCC1
• InChI: InChI=1S/C27H23N7O2S/c35-26(33-12-14-36-15-13-33)21-4-2-20(3-5-21)23-7-8-25-30-18-22(34(25)32-23)6-1-19-9-10-28-24(17-19)31-27-29-11-16-37-27/h2-5,7-8,10-11,16-19H,9,12-15H2,(H,29,31)
• InChIKey: ZCZORJIWGCXEQS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?

The IUPAC name of morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (CID 118000480) is morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

What is the SMILES notation for morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?

The canonical SMILES for morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3ncc(C#CC4C=C(Nc5nccs5)N=CC4)n3n2)cc1)N1CCOCC1.

What is the InChIKey of morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?

The InChIKey is ZCZORJIWGCXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2S/c35-26(33-12-14-36-15-13-33)21-4-2-20(3-5-21)23-7-8-25-30-18-22(34(25)32-23)6-1-19-9-10-28-24(17-19)31-27-29-11-16-37-27/h2-5,7-8,10-11,16-19H,9,12-15H2,(H,29,31).

What are the key properties of morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?

morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone has a molecular weight of 509.60 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[4-[3-[2-[6-(1,3-thiazol-2-ylamino)-3,4-dihydropyridin-4-yl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is sourced from PubChem (CID 118000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).