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

C31H29Cl2FN6O — CID 160542855

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

[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane (PubChem CID 160542855) has the molecular formula C31H29Cl2FN6O and a molecular weight of 591.52 g/mol. Its IUPAC name is [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane.

Molecular Properties

• Compound Name: [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane
• PubChem CID: 160542855
• Molecular Formula: C31H29Cl2FN6O
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.18
• IUPAC Name: [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane
• SMILES: C.CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2Cl)CCN1
• InChI: InChI=1S/C30H25Cl2FN6O.CH4/c1-17-16-39(11-10-34-17)29(40)22-9-7-20(13-25(22)32)37-30-36-15-18-14-35-28(23-4-2-3-5-26(23)33)24-12-19(31)6-8-21(24)27(18)38-30;/h2-9,12-13,15,17,34H,10-11,14,16H2,1H3,(H,36,37,38);1H4
• InChIKey: QXAGFHOTIKGVAM-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane (CID 160542855) is [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane.

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

The canonical SMILES for [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane is C.CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2Cl)CCN1.

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

The InChIKey is QXAGFHOTIKGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O.CH4/c1-17-16-39(11-10-34-17)29(40)22-9-7-20(13-25(22)32)37-30-36-15-18-14-35-28(23-4-2-3-5-26(23)33)24-12-19(31)6-8-21(24)27(18)38-30;/h2-9,12-13,15,17,34H,10-11,14,16H2,1H3,(H,36,37,38);1H4.

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

[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane has a molecular weight of 591.52 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane is sourced from PubChem (CID 160542855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).