[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone

C33H31F2IN6O — CID 89339379

About [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone

[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 89339379) has the molecular formula C33H31F2IN6O and a molecular weight of 692.55 g/mol. Its IUPAC name is [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone
• PubChem CID: 89339379
• Molecular Formula: C33H31F2IN6O
• Molecular Weight: 692.55 g/mol
• Exact Mass: 692.16
• IUPAC Name: [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone
• SMILES: CN(C)C1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
• InChI: InChI=1S/C33H31F2IN6O/c1-33(41(2)3)13-14-42(19-33)31(43)21-8-10-23(11-9-21)39-32-38-18-22-17-37-30(28-26(34)5-4-6-27(28)35)25-15-20(16-36)7-12-24(25)29(22)40-32/h4-12,15,18H,13-14,16-17,19H2,1-3H3,(H,38,39,40)
• InChIKey: UQCKPZVXDOHGKJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.55
LogP ≤ 5	6.62
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-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone?

The IUPAC name of [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone (CID 89339379) is [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone is CN(C)C1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(CI)cc3C(c3c(F)cccc3F)=NC4)cc2)C1.

What is the InChIKey of [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone?

The InChIKey is UQCKPZVXDOHGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2IN6O/c1-33(41(2)3)13-14-42(19-33)31(43)21-8-10-23(11-9-21)39-32-38-18-22-17-37-30(28-26(34)5-4-6-27(28)35)25-15-20(16-36)7-12-24(25)29(22)40-32/h4-12,15,18H,13-14,16-17,19H2,1-3H3,(H,38,39,40).

What are the key properties of [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone?

[4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 692.55 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(2,6-difluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 89339379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).