2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C22H21F3N6S — CID 89060844

About 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 89060844) has the molecular formula C22H21F3N6S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 89060844
• Molecular Formula: C22H21F3N6S
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.15
• IUPAC Name: 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CC1=NC2NCCCC2C=C1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
• InChI: InChI=1S/C22H21F3N6S/c1-11-16(7-12-3-2-6-26-20(12)28-11)30-21-27-10-13-8-18(32)29-17-9-14(22(23,24)25)4-5-15(17)19(13)31-21/h4-5,7,9-10,12,20,26H,2-3,6,8H2,1H3,(H,29,32)(H,27,30,31)
• InChIKey: ZJXZFDLAHPLBNE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 89060844) is 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CC1=NC2NCCCC2C=C1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2.

What is the InChIKey of 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is ZJXZFDLAHPLBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6S/c1-11-16(7-12-3-2-6-26-20(12)28-11)30-21-27-10-13-8-18(32)29-17-9-14(22(23,24)25)4-5-15(17)19(13)31-21/h4-5,7,9-10,12,20,26H,2-3,6,8H2,1H3,(H,29,32)(H,27,30,31).

What are the key properties of 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 458.51 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-4a,5,6,7,8,8a-hexahydro-1,8-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 89060844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).