2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide

C25H32F3N8O2+ — CID 123596612

About 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide

2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide (PubChem CID 123596612) has the molecular formula C25H32F3N8O2+ and a molecular weight of 533.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide
• PubChem CID: 123596612
• Molecular Formula: C25H32F3N8O2+
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide
• SMILES: Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(CNC(=O)C(F)(F)F)CC2)c2[nH]c[nH+]c2n1
• InChI: InChI=1S/C25H31F3N8O2/c1-15-12-18(36-8-10-38-11-9-36)6-7-19(15)33-24-34-21-20(30-14-31-21)22(35-24)32-17-4-2-16(3-5-17)13-29-23(37)25(26,27)28/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,29,37)(H3,30,31,32,33,34,35)/p+1
• InChIKey: SLWKWNRQQBECOW-UHFFFAOYSA-O
• XLogP: 3.31
• TPSA: 121.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide (CID 123596612) is 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide is Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(CNC(=O)C(F)(F)F)CC2)c2[nH]c[nH+]c2n1.

What is the InChIKey of 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide?

The InChIKey is SLWKWNRQQBECOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31F3N8O2/c1-15-12-18(36-8-10-38-11-9-36)6-7-19(15)33-24-34-21-20(30-14-31-21)22(35-24)32-17-4-2-16(3-5-17)13-29-23(37)25(26,27)28/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,29,37)(H3,30,31,32,33,34,35)/p+1.

What are the key properties of 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide?

2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide has a molecular weight of 533.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 123596612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).