[4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C31H28FIN6O — CID 89339311

About [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89339311) has the molecular formula C31H28FIN6O and a molecular weight of 646.51 g/mol. Its IUPAC name is [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 89339311
• Molecular Formula: C31H28FIN6O
• Molecular Weight: 646.51 g/mol
• Exact Mass: 646.14
• IUPAC Name: [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3cccc(F)c3)=NC4)cc2)CC1
• InChI: InChI=1S/C31H28FIN6O/c1-38-11-13-39(14-12-38)30(40)21-6-8-25(9-7-21)36-31-35-19-23-18-34-28(22-3-2-4-24(32)16-22)27-15-20(17-33)5-10-26(27)29(23)37-31/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,35,36,37)
• InChIKey: CCTOUDHZXBOKNS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 89339311) is [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3cccc(F)c3)=NC4)cc2)CC1.

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

The InChIKey is CCTOUDHZXBOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FIN6O/c1-38-11-13-39(14-12-38)30(40)21-6-8-25(9-7-21)36-31-35-19-23-18-34-28(22-3-2-4-24(32)16-22)27-15-20(17-33)5-10-26(27)29(23)37-31/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,35,36,37).

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

[4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 646.51 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(3-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89339311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).