1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid

C22H29F3N10O6S — CID 54756168

About 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid

1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid (PubChem CID 54756168) has the molecular formula C22H29F3N10O6S and a molecular weight of 618.60 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid
• PubChem CID: 54756168
• Molecular Formula: C22H29F3N10O6S
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.19
• IUPAC Name: 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid
• SMILES: CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H]1C.O=S(=O)(O)O
• InChI: InChI=1S/C22H27F3N10O2.H2O4S/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25;1-5(2,3)4/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28);(H2,1,2,3,4)/t13-;/m1./s1
• InChIKey: XWSPBQVYMGSZHT-BTQNPOSSSA-N
• XLogP: 0.67
• TPSA: 206.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid?

The IUPAC name of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid (CID 54756168) is 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid.

What is the SMILES notation for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid?

The canonical SMILES for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H]1C.O=S(=O)(O)O.

What is the InChIKey of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid?

The InChIKey is XWSPBQVYMGSZHT-BTQNPOSSSA-N. The full InChI is InChI=1S/C22H27F3N10O2.H2O4S/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25;1-5(2,3)4/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28);(H2,1,2,3,4)/t13-;/m1./s1.

What are the key properties of 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid?

1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid has a molecular weight of 618.60 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid is sourced from PubChem (CID 54756168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).