[4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C33H28ClFN8O — CID 91326748

About [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 91326748) has the molecular formula C33H28ClFN8O and a molecular weight of 607.09 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 91326748
• Molecular Formula: C33H28ClFN8O
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.21
• IUPAC Name: [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2F)CC3)cc1)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C33H28ClFN8O/c34-24-8-11-26-29(20-24)43(28-5-2-1-4-27(28)35)15-12-23-21-38-32(40-30(23)26)39-25-9-6-22(7-10-25)31(44)41-16-18-42(19-17-41)33-36-13-3-14-37-33/h1-11,13-14,20-21H,12,15-19H2,(H,38,39,40)
• InChIKey: JGXGWVFROBAWKQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 91326748) is [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2N(c2ccccc2F)CC3)cc1)N1CCN(c2ncccn2)CC1.

What is the InChIKey of [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The InChIKey is JGXGWVFROBAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN8O/c34-24-8-11-26-29(20-24)43(28-5-2-1-4-27(28)35)15-12-23-21-38-32(40-30(23)26)39-25-9-6-22(7-10-25)31(44)41-16-18-42(19-17-41)33-36-13-3-14-37-33/h1-11,13-14,20-21H,12,15-19H2,(H,38,39,40).

What are the key properties of [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

[4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 607.09 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 91326748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).