2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline

C46H38N6 — CID 118552254

About 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline

2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline (PubChem CID 118552254) has the molecular formula C46H38N6 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline
• PubChem CID: 118552254
• Molecular Formula: C46H38N6
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.32
• IUPAC Name: 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline
• SMILES: Nc1cc(-c2ccccc2)ccc1C(c1ccccc1)[C@@H](N)c1cc(-c2ccc(-c3ccccn3)nc2)cc(-c2ccc(C3C=CC=CN3)nc2)c1
• InChI: InChI=1S/C46H38N6/c47-40-28-33(31-11-3-1-4-12-31)17-20-39(40)45(32-13-5-2-6-14-32)46(48)38-26-36(34-18-21-43(51-29-34)41-15-7-9-23-49-41)25-37(27-38)35-19-22-44(52-30-35)42-16-8-10-24-50-42/h1-30,41,45-46,49H,47-48H2/t41?,45?,46-/m0/s1
• InChIKey: ZOEXDVXJAWNMJO-KDFDOHEPSA-N
• XLogP: 9.67
• TPSA: 102.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline?

The IUPAC name of 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline (CID 118552254) is 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline.

What is the SMILES notation for 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline?

The canonical SMILES for 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline is Nc1cc(-c2ccccc2)ccc1C(c1ccccc1)[C@@H](N)c1cc(-c2ccc(-c3ccccn3)nc2)cc(-c2ccc(C3C=CC=CN3)nc2)c1.

What is the InChIKey of 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline?

The InChIKey is ZOEXDVXJAWNMJO-KDFDOHEPSA-N. The full InChI is InChI=1S/C46H38N6/c47-40-28-33(31-11-3-1-4-12-31)17-20-39(40)45(32-13-5-2-6-14-32)46(48)38-26-36(34-18-21-43(51-29-34)41-15-7-9-23-49-41)25-37(27-38)35-19-22-44(52-30-35)42-16-8-10-24-50-42/h1-30,41,45-46,49H,47-48H2/t41?,45?,46-/m0/s1.

What are the key properties of 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline?

2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline has a molecular weight of 674.85 g/mol, XLogP of 9.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-2-[3-[6-(1,2-dihydropyridin-2-yl)-3-pyridinyl]-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1-phenylethyl]-5-phenylaniline is sourced from PubChem (CID 118552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).