2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C27H26FN7O — CID 50870677

About 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 50870677) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 50870677
• Molecular Formula: C27H26FN7O
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Fc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)c2)cc1
• InChI: InChI=1S/C27H26FN7O/c28-22-13-11-20(12-14-22)19-36-24-10-6-7-21(17-24)18-29-34-26-31-25(30-23-8-2-1-3-9-23)32-27(33-26)35-15-4-5-16-35/h1-3,6-14,17-18H,4-5,15-16,19H2,(H2,30,31,32,33,34)/b29-18+
• InChIKey: YLCMKRUJDNOOSY-RDRPBHBLSA-N
• XLogP: 5.38
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 50870677) is 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Fc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)c2)cc1.

What is the InChIKey of 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is YLCMKRUJDNOOSY-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-22-13-11-20(12-14-22)19-36-24-10-6-7-21(17-24)18-29-34-26-31-25(30-23-8-2-1-3-9-23)32-27(33-26)35-15-4-5-16-35/h1-3,6-14,17-18H,4-5,15-16,19H2,(H2,30,31,32,33,34)/b29-18+.

What are the key properties of 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?

2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 483.55 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 50870677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).