1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine

C28H34N6 — CID 130457318

About 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine

1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 130457318) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine
• PubChem CID: 130457318
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine
• SMILES: CC(C)(C)C(N)c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H](N)C(C)(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C28H34N6/c1-27(2,3)23(29)25-31-16-22(34-25)19-12-9-17(10-13-19)7-8-18-11-14-20-21(15-18)33-26(32-20)24(30)28(4,5)6/h9-16,23-24H,29-30H2,1-6H3,(H,31,34)(H,32,33)/t23-,24?/m1/s1
• InChIKey: VWJUQVPPPASKAK-MIHMCVIASA-N
• XLogP: 5.44
• TPSA: 109.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.44
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-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?

The IUPAC name of 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine (CID 130457318) is 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine.

What is the SMILES notation for 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?

The canonical SMILES for 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H](N)C(C)(C)C)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?

The InChIKey is VWJUQVPPPASKAK-MIHMCVIASA-N. The full InChI is InChI=1S/C28H34N6/c1-27(2,3)23(29)25-31-16-22(34-25)19-12-9-17(10-13-19)7-8-18-11-14-20-21(15-18)33-26(32-20)24(30)28(4,5)6/h9-16,23-24H,29-30H2,1-6H3,(H,31,34)(H,32,33)/t23-,24?/m1/s1.

What are the key properties of 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?

1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 454.62 g/mol, XLogP of 5.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 130457318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).