[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

C30H27Cl2FN6O — CID 90847623

About [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 90847623) has the molecular formula C30H27Cl2FN6O and a molecular weight of 577.49 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
• PubChem CID: 90847623
• Molecular Formula: C30H27Cl2FN6O
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.16
• IUPAC Name: [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3Cl)CC4)cc2)CCN1
• InChI: InChI=1S/C30H27Cl2FN6O/c1-18-17-38(14-12-34-18)29(40)19-5-8-22(9-6-19)36-30-35-16-20-11-13-39(28-24(32)3-2-4-25(28)33)26-15-21(31)7-10-23(26)27(20)37-30/h2-10,15-16,18,34H,11-14,17H2,1H3,(H,35,36,37)
• InChIKey: VZRHPPPRYQYCQN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone (CID 90847623) is [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3Cl)CC4)cc2)CCN1.

What is the InChIKey of [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?

The InChIKey is VZRHPPPRYQYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN6O/c1-18-17-38(14-12-34-18)29(40)19-5-8-22(9-6-19)36-30-35-16-20-11-13-39(28-24(32)3-2-4-25(28)33)26-15-21(31)7-10-23(26)27(20)37-30/h2-10,15-16,18,34H,11-14,17H2,1H3,(H,35,36,37).

What are the key properties of [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?

[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 577.49 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).