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

C28H37BrN8O — CID 170434951

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

4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170434951) has the molecular formula C28H37BrN8O and a molecular weight of 581.56 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
• PubChem CID: 170434951
• Molecular Formula: C28H37BrN8O
• Molecular Weight: 581.56 g/mol
• Exact Mass: 580.23
• IUPAC Name: 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
• SMILES: Cc1nc2c(N3C[C@@H](C)N([C@@H](c4ccc(Br)cc4)C(C)C)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1
• InChI: InChI=1S/C28H37BrN8O/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: BUQNCXGFSHNDHM-MCMANRHISA-N
• XLogP: 5.02
• TPSA: 76.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (CID 170434951) is 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

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

The canonical SMILES for 4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is Cc1nc2c(N3C[C@@H](C)N([C@@H](c4ccc(Br)cc4)C(C)C)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1.

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

The InChIKey is BUQNCXGFSHNDHM-MCMANRHISA-N. The full InChI is InChI=1S/C28H37BrN8O/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-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?

4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 581.56 g/mol, XLogP of 5.02, 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-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170434951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).