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

C23H24F3N7O — CID 68517875

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

2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68517875) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 68517875
• Molecular Formula: C23H24F3N7O
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: Cc1nc(NCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=O)C2
• InChI: InChI=1S/C23H24F3N7O/c1-13-17(6-7-19(29-13)27-8-9-33(2)3)31-22-28-12-14-10-20(34)30-18-11-15(23(24,25)26)4-5-16(18)21(14)32-22/h4-7,11-12H,8-10H2,1-3H3,(H,27,29)(H,30,34)(H,28,31,32)
• InChIKey: VFMRFPAOURKLMK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68517875) is 2-[[6-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

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

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

The InChIKey is VFMRFPAOURKLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-13-17(6-7-19(29-13)27-8-9-33(2)3)31-22-28-12-14-10-20(34)30-18-11-15(23(24,25)26)4-5-16(18)21(14)32-22/h4-7,11-12H,8-10H2,1-3H3,(H,27,29)(H,30,34)(H,28,31,32).

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

2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 471.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(dimethylamino)ethylamino]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68517875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).