2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide

C23H22F3N7OS — CID 59404979

About 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide

2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide (PubChem CID 59404979) has the molecular formula C23H22F3N7OS and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 59404979
• Molecular Formula: C23H22F3N7OS
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide
• SMILES: Cc1nc(NC(=O)CN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
• InChI: InChI=1S/C23H22F3N7OS/c1-12-16(6-7-18(28-12)31-19(34)11-33(2)3)30-22-27-10-13-8-20(35)29-17-9-14(23(24,25)26)4-5-15(17)21(13)32-22/h4-7,9-10H,8,11H2,1-3H3,(H,29,35)(H,27,30,32)(H,28,31,34)
• InChIKey: KQCGDWCSVPLAIJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide (CID 59404979) is 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide is Cc1nc(NC(=O)CN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2.

What is the InChIKey of 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is KQCGDWCSVPLAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7OS/c1-12-16(6-7-18(28-12)31-19(34)11-33(2)3)30-22-27-10-13-8-20(35)29-17-9-14(23(24,25)26)4-5-15(17)21(13)32-22/h4-7,9-10H,8,11H2,1-3H3,(H,29,35)(H,27,30,32)(H,28,31,34).

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

2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[6-methyl-5-[[6-sulfanylidene-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 59404979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).