(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

C29H24ClF3N6O — CID 130432057

About (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 130432057) has the molecular formula C29H24ClF3N6O and a molecular weight of 565.00 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-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-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 130432057
• Molecular Formula: C29H24ClF3N6O
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.17
• IUPAC Name: (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: NC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3C=CC(Cl)=CC3C(c3ccccc3C(F)(F)F)=NC4)cc2)C1
• InChI: InChI=1S/C29H24ClF3N6O/c30-18-7-10-21-23(11-18)26(22-3-1-2-4-24(22)29(31,32)33)35-12-17-13-36-28(38-25(17)21)37-20-8-5-16(6-9-20)27(40)39-14-19(34)15-39/h1-11,13,19,21,23H,12,14-15,34H2,(H,36,37,38)
• InChIKey: IUGHXVQOAGKOBF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.50 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	565.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-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-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 130432057) is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-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-(trifluoromethyl)phenyl]-7a,11a-dihydro-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-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is NC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3C=CC(Cl)=CC3C(c3ccccc3C(F)(F)F)=NC4)cc2)C1.

What is the InChIKey of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?

The InChIKey is IUGHXVQOAGKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O/c30-18-7-10-21-23(11-18)26(22-3-1-2-4-24(22)29(31,32)33)35-12-17-13-36-28(38-25(17)21)37-20-8-5-16(6-9-20)27(40)39-14-19(34)15-39/h1-11,13,19,21,23H,12,14-15,34H2,(H,36,37,38).

What are the key properties of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?

(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 565.00 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 130432057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).