[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone

C30H26ClFN6O2 — CID 11563078

About [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (PubChem CID 11563078) has the molecular formula C30H26ClFN6O2 and a molecular weight of 557.03 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
• PubChem CID: 11563078
• Molecular Formula: C30H26ClFN6O2
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.18
• IUPAC Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
• SMILES: CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2)C1
• InChI: InChI=1S/C30H26ClFN6O2/c1-33-21-15-38(16-21)29(39)17-6-9-20(10-7-17)36-30-35-14-18-13-34-28(26-24(32)4-3-5-25(26)40-2)23-12-19(31)8-11-22(23)27(18)37-30/h3-12,14,21,33H,13,15-16H2,1-2H3,(H,35,36,37)
• InChIKey: MNCFMJGFDNSRHG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (CID 11563078) is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone is CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2)C1.

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

The InChIKey is MNCFMJGFDNSRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O2/c1-33-21-15-38(16-21)29(39)17-6-9-20(10-7-17)36-30-35-14-18-13-34-28(26-24(32)4-3-5-25(26)40-2)23-12-19(31)8-11-22(23)27(18)37-30/h3-12,14,21,33H,13,15-16H2,1-2H3,(H,35,36,37).

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

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone has a molecular weight of 557.03 g/mol, XLogP of 5.08, 6 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-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 11563078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).