2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C22H20F3N5OS — CID 46235924

About 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 46235924) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 46235924
• Molecular Formula: C22H20F3N5OS
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.13
• IUPAC Name: 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1ncc(CCCO)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
• InChI: InChI=1S/C22H20F3N5OS/c1-12-17(7-13(10-26-12)3-2-6-31)29-21-27-11-14-8-19(32)28-18-9-15(22(23,24)25)4-5-16(18)20(14)30-21/h4-5,7,9-11,31H,2-3,6,8H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: PYHWTNXHCDOHTE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.83
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-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 46235924) is 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ncc(CCCO)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2.

What is the InChIKey of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is PYHWTNXHCDOHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-12-17(7-13(10-26-12)3-2-6-31)29-21-27-11-14-8-19(32)28-18-9-15(22(23,24)25)4-5-16(18)20(14)30-21/h4-5,7,9-11,31H,2-3,6,8H2,1H3,(H,28,32)(H,27,29,30).

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

2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 459.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 46235924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).