2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C24H26F3N7O — CID 68517856

About 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68517856) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 68517856
• Molecular Formula: C24H26F3N7O
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: Cc1nc(NCCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2
• InChI: InChI=1S/C24H26F3N7O/c1-14-18(7-8-20(30-14)28-9-4-10-34(2)3)32-23-29-13-15-11-21(35)31-19-12-16(24(25,26)27)5-6-17(19)22(15)33-23/h5-8,12-13H,4,9-11H2,1-3H3,(H,28,30)(H,31,35)(H,29,32,33)
• InChIKey: CSLCQMIGOVOCLJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68517856) is 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1nc(NCCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2.

What is the InChIKey of 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is CSLCQMIGOVOCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-14-18(7-8-20(30-14)28-9-4-10-34(2)3)32-23-29-13-15-11-21(35)31-19-12-16(24(25,26)27)5-6-17(19)22(15)33-23/h5-8,12-13H,4,9-11H2,1-3H3,(H,28,30)(H,31,35)(H,29,32,33).

What are the key properties of 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 485.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(dimethylamino)propylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68517856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).