2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C34H35ClFN7O — CID 171053225

About 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 171053225) has the molecular formula C34H35ClFN7O and a molecular weight of 612.15 g/mol. Its IUPAC name is 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• PubChem CID: 171053225
• Molecular Formula: C34H35ClFN7O
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.26
• IUPAC Name: 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
• SMILES: CN1CCN(CCCNC(=O)Cc2ccccc2Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)CC1
• InChI: InChI=1S/C34H35ClFN7O/c1-42-15-17-43(18-16-42)14-6-13-37-31(44)19-23-7-2-5-10-30(23)40-34-39-22-24-21-38-33(27-8-3-4-9-29(27)36)28-20-25(35)11-12-26(28)32(24)41-34/h2-5,7-12,20,22H,6,13-19,21H2,1H3,(H,37,44)(H,39,40,41)
• InChIKey: DCAGXJBXKNFEOR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The IUPAC name of 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 171053225) is 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is CN1CCN(CCCNC(=O)Cc2ccccc2Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)CC1.

What is the InChIKey of 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

The InChIKey is DCAGXJBXKNFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN7O/c1-42-15-17-43(18-16-42)14-6-13-37-31(44)19-23-7-2-5-10-30(23)40-34-39-22-24-21-38-33(27-8-3-4-9-29(27)36)28-20-25(35)11-12-26(28)32(24)41-34/h2-5,7-12,20,22H,6,13-19,21H2,1H3,(H,37,44)(H,39,40,41).

What are the key properties of 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?

2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 612.15 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 171053225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).