2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C24H27F3N6S — CID 122541280

About 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 122541280) has the molecular formula C24H27F3N6S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 122541280
• Molecular Formula: C24H27F3N6S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.20
• IUPAC Name: 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CC1C(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=S)C3)=CC(CCN(C)C)=CN1C
• InChI: InChI=1S/C24H27F3N6S/c1-14-19(9-15(13-33(14)4)7-8-32(2)3)30-23-28-12-16-10-21(34)29-20-11-17(24(25,26)27)5-6-18(20)22(16)31-23/h5-6,9,11-14H,7-8,10H2,1-4H3,(H,29,34)(H,28,30,31)
• InChIKey: SJRGIQWSOWSDLN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 122541280) is 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CC1C(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=S)C3)=CC(CCN(C)C)=CN1C.

What is the InChIKey of 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is SJRGIQWSOWSDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6S/c1-14-19(9-15(13-33(14)4)7-8-32(2)3)30-23-28-12-16-10-21(34)29-20-11-17(24(25,26)27)5-6-18(20)22(16)31-23/h5-6,9,11-14H,7-8,10H2,1-4H3,(H,29,34)(H,28,30,31).

What are the key properties of 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 488.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(dimethylamino)ethyl]-1,2-dimethyl-2H-pyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 122541280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).