[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C34H27ClFN7O — CID 90463240

About [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 90463240) has the molecular formula C34H27ClFN7O and a molecular weight of 604.09 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 90463240
• Molecular Formula: C34H27ClFN7O
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.19
• IUPAC Name: [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4ccccc4F)c2=CN3)cc1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C34H27ClFN7O/c35-24-17-23-18-30-31(38-20-28(23)27(19-24)26-5-1-2-6-29(26)36)21-39-34(41-30)40-25-10-8-22(9-11-25)33(44)43-15-13-42(14-16-43)32-7-3-4-12-37-32/h1-12,17-21,38H,13-16H2,(H,39,40,41)
• InChIKey: WAYVJOJGWILBQR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 90463240) is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Nc2ncc3c(n2)C=c2cc(Cl)cc(-c4ccccc4F)c2=CN3)cc1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The InChIKey is WAYVJOJGWILBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN7O/c35-24-17-23-18-30-31(38-20-28(23)27(19-24)26-5-1-2-6-29(26)36)21-39-34(41-30)40-25-10-8-22(9-11-25)33(44)43-15-13-42(14-16-43)32-7-3-4-12-37-32/h1-12,17-21,38H,13-16H2,(H,39,40,41).

What are the key properties of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 604.09 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 90463240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).