ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate

C31H25F2IN6O2 — CID 89339317

About ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate

ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 89339317) has the molecular formula C31H25F2IN6O2 and a molecular weight of 678.48 g/mol. Its IUPAC name is ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate
• PubChem CID: 89339317
• Molecular Formula: C31H25F2IN6O2
• Molecular Weight: 678.48 g/mol
• Exact Mass: 678.11
• IUPAC Name: ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate
• SMILES: CCOC(=O)C1CN=C(c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3c(F)cccc3F)=NC4)cc2)N1
• InChI: InChI=1S/C31H25F2IN6O2/c1-2-42-30(41)25-16-36-29(39-25)18-7-9-20(10-8-18)38-31-37-15-19-14-35-28(26-23(32)4-3-5-24(26)33)22-12-17(13-34)6-11-21(22)27(19)40-31/h3-12,15,25H,2,13-14,16H2,1H3,(H,36,39)(H,37,38,40)
• InChIKey: ZDORKACOLXUZCK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate (CID 89339317) is ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate is CCOC(=O)C1CN=C(c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3c(F)cccc3F)=NC4)cc2)N1.

What is the InChIKey of ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate?

The InChIKey is ZDORKACOLXUZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2IN6O2/c1-2-42-30(41)25-16-36-29(39-25)18-7-9-20(10-8-18)38-31-37-15-19-14-35-28(26-23(32)4-3-5-24(26)33)22-12-17(13-34)6-11-21(22)27(19)40-31/h3-12,15,25H,2,13-14,16H2,1H3,(H,36,39)(H,37,38,40).

What are the key properties of ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate?

ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 678.48 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 89339317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).