2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine

C30H32N8O — CID 170628495

About 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine

2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine (PubChem CID 170628495) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
• PubChem CID: 170628495
• Molecular Formula: C30H32N8O
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
• SMILES: CCC1/C=C\CN(c2cc(-c3ccccc3O)nnc2N)C/C=C\1.Cc1ccnc(C#CCn2ccnc2)n1
• InChI: InChI=1S/C19H22N4O.C11H10N4/c1-2-14-7-5-11-23(12-6-8-14)17-13-16(21-22-19(17)20)15-9-3-4-10-18(15)24;1-10-4-5-13-11(14-10)3-2-7-15-8-6-12-9-15/h3-10,13-14,24H,2,11-12H2,1H3,(H2,20,22);4-6,8-9H,7H2,1H3/b7-5-,8-6-
• InChIKey: WRKLEUUJSWYXPJ-OVDGFJEXSA-N
• XLogP: 4.42
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine?

The IUPAC name of 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine (CID 170628495) is 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine.

What is the SMILES notation for 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine?

The canonical SMILES for 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine is CCC1/C=C\CN(c2cc(-c3ccccc3O)nnc2N)C/C=C\1.Cc1ccnc(C#CCn2ccnc2)n1.

What is the InChIKey of 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine?

The InChIKey is WRKLEUUJSWYXPJ-OVDGFJEXSA-N. The full InChI is InChI=1S/C19H22N4O.C11H10N4/c1-2-14-7-5-11-23(12-6-8-14)17-13-16(21-22-19(17)20)15-9-3-4-10-18(15)24;1-10-4-5-13-11(14-10)3-2-7-15-8-6-12-9-15/h3-10,13-14,24H,2,11-12H2,1H3,(H2,20,22);4-6,8-9H,7H2,1H3/b7-5-,8-6-;.

What are the key properties of 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine?

2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine has a molecular weight of 520.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine is sourced from PubChem (CID 170628495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).