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

C29H36F4N8O — CID 170433299

IUPAC4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(C(F)(F)F)cc4F)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H36F4N8O/c1-16(2)25(22-9-8-20(11-23(22)30)29(31,32)33)38-12-18(4)39(13-17(38)3)26-24-27(41-15-34-37-28(41)36-26)40(19(5)35-24)14-21-7-6-10-42-21/h8-9,11,15-18,21,25H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25+/m1/s1
InChIKeyXXZRNXXOAUMLKR-DTOBJMFKSA-N
MW588.65 g/mol
LogP5.42
Rot. Bonds6

About 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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-[2-fluoro-4-(trifluoromethyl)phenyl]-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 170433299) has the molecular formula C29H36F4N8O and a molecular weight of 588.65 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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 Name4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433299
Molecular FormulaC29H36F4N8O
Molecular Weight588.65 g/mol
Exact Mass588.29
IUPAC Name4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCc1nc2c(N3C[C@@H](C)N([C@H](c4ccc(C(F)(F)F)cc4F)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H36F4N8O/c1-16(2)25(22-9-8-20(11-23(22)30)29(31,32)33)38-12-18(4)39(13-17(38)3)26-24-27(41-15-34-37-28(41)36-26)40(19(5)35-24)14-21-7-6-10-42-21/h8-9,11,15-18,21,25H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25+/m1/s1
InChIKeyXXZRNXXOAUMLKR-DTOBJMFKSA-N
XLogP5.42
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433299) is 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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-[2-fluoro-4-(trifluoromethyl)phenyl]-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-[2-fluoro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc4F)C(C)C)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.
What is the InChIKey of 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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 XXZRNXXOAUMLKR-DTOBJMFKSA-N. The full InChI is InChI=1S/C29H36F4N8O/c1-16(2)25(22-9-8-20(11-23(22)30)29(31,32)33)38-12-18(4)39(13-17(38)3)26-24-27(41-15-34-37-28(41)36-26)40(19(5)35-24)14-21-7-6-10-42-21/h8-9,11,15-18,21,25H,6-7,10,12-14H2,1-5H3/t17-,18+,21+,25+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-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-[2-fluoro-4-(trifluoromethyl)phenyl]-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 588.65 g/mol, XLogP of 5.42, 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-[2-fluoro-4-(trifluoromethyl)phenyl]-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 170433299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).