4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

C30H34F6N8O — CID 170433080

About 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433080) has the molecular formula C30H34F6N8O and a molecular weight of 636.65 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
• PubChem CID: 170433080
• Molecular Formula: C30H34F6N8O
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.28
• IUPAC Name: 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)c(F)c4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C30H34F6N8O/c1-16-13-42(26-24-27(44-15-37-40-28(44)39-26)43(18(3)38-24)14-21-5-4-8-45-21)17(2)12-41(16)25(20-10-29(32,33)11-20)19-6-7-22(23(31)9-19)30(34,35)36/h6-7,9,15-17,20-21,25H,4-5,8,10-14H2,1-3H3/t16-,17+,21+,25?/m1/s1
• InChIKey: WZWZVRPASMWECX-KZWRGBHVSA-N
• XLogP: 5.80
• TPSA: 76.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433080) is 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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(C(F)(F)F)c(F)c4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.

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

The InChIKey is WZWZVRPASMWECX-KZWRGBHVSA-N. The full InChI is InChI=1S/C30H34F6N8O/c1-16-13-42(26-24-27(44-15-37-40-28(44)39-26)43(18(3)38-24)14-21-5-4-8-45-21)17(2)12-41(16)25(20-10-29(32,33)11-20)19-6-7-22(23(31)9-19)30(34,35)36/h6-7,9,15-17,20-21,25H,4-5,8,10-14H2,1-3H3/t16-,17+,21+,25?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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 636.65 g/mol, XLogP of 5.80, 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-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-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 170433080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).