9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C28H24ClFN6 — CID 163635788

About 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 163635788) has the molecular formula C28H24ClFN6 and a molecular weight of 498.99 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

• Compound Name: 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
• PubChem CID: 163635788
• Molecular Formula: C28H24ClFN6
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.17
• IUPAC Name: 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
• SMILES: Fc1ccccc1C1=NCc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C28H24ClFN6/c29-19-5-10-22-24(15-19)27(23-3-1-2-4-25(23)30)32-16-18-17-33-28(35-26(18)22)34-20-6-8-21(9-7-20)36-13-11-31-12-14-36/h1-10,15,17,31H,11-14,16H2,(H,33,34,35)
• InChIKey: HZZSCKOFIFYBEY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 65.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 163635788) is 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is Fc1ccccc1C1=NCc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

The InChIKey is HZZSCKOFIFYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6/c29-19-5-10-22-24(15-19)27(23-3-1-2-4-25(23)30)32-16-18-17-33-28(35-26(18)22)34-20-6-8-21(9-7-20)36-13-11-31-12-14-36/h1-10,15,17,31H,11-14,16H2,(H,33,34,35).

What are the key properties of 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?

9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 498.99 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 163635788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).