[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C30H25ClF2N6O — CID 11656967

About [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11656967) has the molecular formula C30H25ClF2N6O and a molecular weight of 559.02 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 11656967
• Molecular Formula: C30H25ClF2N6O
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.17
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1
• InChI: InChI=1S/C30H25ClF2N6O/c1-38-11-13-39(14-12-38)29(40)18-5-8-21(9-6-18)36-30-35-17-19-16-34-28(26-24(32)3-2-4-25(26)33)23-15-20(31)7-10-22(23)27(19)37-30/h2-10,15,17H,11-14,16H2,1H3,(H,35,36,37)
• InChIKey: SEYRFEUDBMZPCH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 11656967) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)CC1.

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

The InChIKey is SEYRFEUDBMZPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N6O/c1-38-11-13-39(14-12-38)29(40)18-5-8-21(9-6-18)36-30-35-17-19-16-34-28(26-24(32)3-2-4-25(26)33)23-15-20(31)7-10-22(23)27(19)37-30/h2-10,15,17H,11-14,16H2,1H3,(H,35,36,37).

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 559.02 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11656967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).