[2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C28H23F3N8O5S — CID 66600251

About [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66600251) has the molecular formula C28H23F3N8O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66600251
• Molecular Formula: C28H23F3N8O5S
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.15
• IUPAC Name: [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(NC(=O)COC(=O)C(F)(F)F)nc2)c2[nH]cnc2n1
• InChI: InChI=1S/C28H23F3N8O5S/c1-15-36-23(24-26(37-15)35-14-34-24)20-10-17(9-16-3-6-19(7-4-16)45(2,42)43)11-33-25(20)38-18-5-8-21(32-12-18)39-22(40)13-44-27(41)28(29,30)31/h3-8,10-12,14H,9,13H2,1-2H3,(H,33,38)(H,32,39,40)(H,34,35,36,37)
• InChIKey: WGSJJPIACQBVBO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66600251) is [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(NC(=O)COC(=O)C(F)(F)F)nc2)c2[nH]cnc2n1.

What is the InChIKey of [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is WGSJJPIACQBVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O5S/c1-15-36-23(24-26(37-15)35-14-34-24)20-10-17(9-16-3-6-19(7-4-16)45(2,42)43)11-33-25(20)38-18-5-8-21(32-12-18)39-22(40)13-44-27(41)28(29,30)31/h3-8,10-12,14H,9,13H2,1-2H3,(H,33,38)(H,32,39,40)(H,34,35,36,37).

What are the key properties of [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 640.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66600251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).