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

C29H24ClFN6O2 — CID 11599157

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

(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 11599157) has the molecular formula C29H24ClFN6O2 and a molecular weight of 543.00 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 11599157
• Molecular Formula: C29H24ClFN6O2
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.16
• IUPAC Name: (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N4CC(N)C4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C29H24ClFN6O2/c1-39-24-4-2-3-23(31)25(24)27-22-11-18(30)7-10-21(22)26-17(12-33-27)13-34-29(36-26)35-20-8-5-16(6-9-20)28(38)37-14-19(32)15-37/h2-11,13,19H,12,14-15,32H2,1H3,(H,34,35,36)
• InChIKey: HDMPGHZWDQUVFB-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 11599157) is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N4CC(N)C4)cc3)nc2-c2ccc(Cl)cc21.

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

The InChIKey is HDMPGHZWDQUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O2/c1-39-24-4-2-3-23(31)25(24)27-22-11-18(30)7-10-21(22)26-17(12-33-27)13-34-29(36-26)35-20-8-5-16(6-9-20)28(38)37-14-19(32)15-37/h2-11,13,19H,12,14-15,32H2,1H3,(H,34,35,36).

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

(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 543.00 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 11599157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).