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

C33H32FIN6O — CID 89339286

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

[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 89339286) has the molecular formula C33H32FIN6O and a molecular weight of 674.56 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 89339286
• Molecular Formula: C33H32FIN6O
• Molecular Weight: 674.56 g/mol
• Exact Mass: 674.17
• IUPAC Name: [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3ccccc3F)=NC4)cc2)CC1
• InChI: InChI=1S/C33H32FIN6O/c1-40(2)25-13-15-41(16-14-25)32(42)22-8-10-24(11-9-22)38-33-37-20-23-19-36-31(27-5-3-4-6-29(27)34)28-17-21(18-35)7-12-26(28)30(23)39-33/h3-12,17,20,25H,13-16,18-19H2,1-2H3,(H,37,38,39)
• InChIKey: DDJDQFNIHQAXQD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.56
LogP ≤ 5	6.48
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-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 89339286) is [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3ccccc3F)=NC4)cc2)CC1.

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

The InChIKey is DDJDQFNIHQAXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FIN6O/c1-40(2)25-13-15-41(16-14-25)32(42)22-8-10-24(11-9-22)38-33-37-20-23-19-36-31(27-5-3-4-6-29(27)34)28-17-21(18-35)7-12-26(28)30(23)39-33/h3-12,17,20,25H,13-16,18-19H2,1-2H3,(H,37,38,39).

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

[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 674.56 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 89339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).