[4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C31H30ClFN6O — CID 70823252

About [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 70823252) has the molecular formula C31H30ClFN6O and a molecular weight of 557.07 g/mol. Its IUPAC name is [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 70823252
• Molecular Formula: C31H30ClFN6O
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.22
• IUPAC Name: [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(C3=CC=CCC3F)=NC4)cc2)CC(C)N1
• InChI: InChI=1S/C31H30ClFN6O/c1-18-16-39(17-19(2)36-18)30(40)20-7-10-23(11-8-20)37-31-35-15-21-14-34-29(25-5-3-4-6-27(25)33)26-13-22(32)9-12-24(26)28(21)38-31/h3-5,7-13,15,18-19,27,36H,6,14,16-17H2,1-2H3,(H,35,37,38)
• InChIKey: CRSYUHFQWXHSHH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 82.51 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	557.07
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 70823252) is [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(C3=CC=CCC3F)=NC4)cc2)CC(C)N1.

What is the InChIKey of [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is CRSYUHFQWXHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O/c1-18-16-39(17-19(2)36-18)30(40)20-7-10-23(11-8-20)37-31-35-15-21-14-34-29(25-5-3-4-6-27(25)33)26-13-22(32)9-12-24(26)28(21)38-31/h3-5,7-13,15,18-19,27,36H,6,14,16-17H2,1-2H3,(H,35,37,38).

What are the key properties of [4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 557.07 g/mol, XLogP of 5.89, 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-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 70823252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).