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

C29H37F3N8O2 — CID 170433531

About 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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 170433531) has the molecular formula C29H37F3N8O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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: 170433531
• Molecular Formula: C29H37F3N8O2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.30
• IUPAC Name: 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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(c4ccc(OC(F)F)cc4F)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C29H37F3N8O2/c1-16(2)25(22-9-8-20(11-23(22)30)42-28(31)32)37-12-18(4)38(13-17(37)3)26-24-27(40-15-33-36-29(40)35-26)39(19(5)34-24)14-21-7-6-10-41-21/h8-9,11,15-18,21,25,28H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25?/m1/s1
• InChIKey: PMSVBXLUYAMGOJ-INRZHKRWSA-N
• XLogP: 5.00
• TPSA: 85.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433531) is 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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(c4ccc(OC(F)F)cc4F)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.

What is the InChIKey of 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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 PMSVBXLUYAMGOJ-INRZHKRWSA-N. The full InChI is InChI=1S/C29H37F3N8O2/c1-16(2)25(22-9-8-20(11-23(22)30)42-28(31)32)37-12-18(4)38(13-17(37)3)26-24-27(40-15-33-36-29(40)35-26)39(19(5)34-24)14-21-7-6-10-41-21/h8-9,11,15-18,21,25,28H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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 586.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-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 170433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).