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

C31H28ClFN6O — CID 24738256

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

2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 24738256) has the molecular formula C31H28ClFN6O and a molecular weight of 555.06 g/mol. Its IUPAC name is 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 24738256
• Molecular Formula: C31H28ClFN6O
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)c2)CC1
• InChI: InChI=1S/C31H28ClFN6O/c1-38-11-13-39(14-12-38)28(40)16-20-5-4-6-23(15-20)36-31-35-19-21-18-34-30(25-7-2-3-8-27(25)33)26-17-22(32)9-10-24(26)29(21)37-31/h2-10,15,17,19H,11-14,16,18H2,1H3,(H,35,36,37)
• InChIKey: BAOOTCDCPBKPGA-UHFFFAOYSA-N
• XLogP: 5.35
• 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	555.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 24738256) is 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)c2)CC1.

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

The InChIKey is BAOOTCDCPBKPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O/c1-38-11-13-39(14-12-38)28(40)16-20-5-4-6-23(15-20)36-31-35-19-21-18-34-30(25-7-2-3-8-27(25)33)26-17-22(32)9-10-24(26)29(21)37-31/h2-10,15,17,19H,11-14,16,18H2,1H3,(H,35,36,37).

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

2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 555.06 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24738256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).