4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

C28H37ClN8O — CID 170433910

About 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433910) has the molecular formula C28H37ClN8O and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
• PubChem CID: 170433910
• Molecular Formula: C28H37ClN8O
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.28
• IUPAC Name: 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
• SMILES: Cc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(Cl)cc4)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C28H37ClN8O/c1-17(2)25(21-8-10-22(29)11-9-21)34-13-19(4)35(14-18(34)3)26-24-27(37-16-30-33-28(37)32-26)36(20(5)31-24)15-23-7-6-12-38-23/h8-11,16-19,23,25H,6-7,12-15H2,1-5H3/t18-,19+,23+,25+/m1/s1
• InChIKey: KXVUJGAVVBJQAC-ICSRYVJKSA-N
• XLogP: 4.91
• TPSA: 76.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?

The IUPAC name of 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433910) is 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.

What is the SMILES notation for 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?

The canonical SMILES for 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is Cc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(Cl)cc4)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.

What is the InChIKey of 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?

The InChIKey is KXVUJGAVVBJQAC-ICSRYVJKSA-N. The full InChI is InChI=1S/C28H37ClN8O/c1-17(2)25(21-8-10-22(29)11-9-21)34-13-19(4)35(14-18(34)3)26-24-27(37-16-30-33-28(37)32-26)36(20(5)31-24)15-23-7-6-12-38-23/h8-11,16-19,23,25H,6-7,12-15H2,1-5H3/t18-,19+,23+,25+/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?

4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 537.11 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).