1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine

C30H36N6 — CID 123380486

About 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine

1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 123380486) has the molecular formula C30H36N6 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine
• PubChem CID: 123380486
• Molecular Formula: C30H36N6
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.30
• IUPAC Name: 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine
• SMILES: CC(C)(C)C(N)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C(N)C(C)(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C30H36N6/c1-29(2,3)25(31)27-33-17-23(35-27)21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)24-18-34-28(36-24)26(32)30(4,5)6/h9-18,25-26H,31-32H2,1-6H3,(H,33,35)(H,34,36)
• InChIKey: LEUCSMFNZRUBOO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 109.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine?

The IUPAC name of 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine (CID 123380486) is 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine.

What is the SMILES notation for 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine?

The canonical SMILES for 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C(N)C(C)(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine?

The InChIKey is LEUCSMFNZRUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6/c1-29(2,3)25(31)27-33-17-23(35-27)21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)24-18-34-28(36-24)26(32)30(4,5)6/h9-18,25-26H,31-32H2,1-6H3,(H,33,35)(H,34,36).

What are the key properties of 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine?

1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 480.66 g/mol, XLogP of 5.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-[4-[2-(1-amino-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 123380486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).