4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine

C30H39F3N8O2 — CID 170433160

IUPAC4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C30H39F3N8O2/c1-6-22-15-38(19(4)14-40(22)26(18(2)3)21-9-11-23(12-10-21)43-30(31,32)33)27-25-28(41-17-34-37-29(41)36-27)39(20(5)35-25)16-24-8-7-13-42-24/h9-12,17-19,22,24,26H,6-8,13-16H2,1-5H3/t19-,22+,24?,26+/m0/s1
InChIKeyBMUDUWKAVUMXNS-QIRGOUKNSA-N
MW600.69 g/mol
LogP5.55
Rot. Bonds8

About 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine

4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433160) has the molecular formula C30H39F3N8O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

Compound Name4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433160
Molecular FormulaC30H39F3N8O2
Molecular Weight600.69 g/mol
Exact Mass600.31
IUPAC Name4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C30H39F3N8O2/c1-6-22-15-38(19(4)14-40(22)26(18(2)3)21-9-11-23(12-10-21)43-30(31,32)33)27-25-28(41-17-34-37-29(41)36-27)39(20(5)35-25)16-24-8-7-13-42-24/h9-12,17-19,22,24,26H,6-8,13-16H2,1-5H3/t19-,22+,24?,26+/m0/s1
InChIKeyBMUDUWKAVUMXNS-QIRGOUKNSA-N
XLogP5.55
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine with MolForge

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Related Compounds

4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433533
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
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
4-[(2S,5R)-4-[1-[4-fluoro-3-(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 170433298
4-[(2S,5R)-4-[(1S)-1-(3-chloro-4-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 170433853
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
4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
4-[(2S,5R)-4-[[3-chloro-4-(trifluoromethyl)phenyl]-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433371
[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine
CID 170433766
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
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 170433780
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
The IUPAC name of 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine (CID 170433160) is 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-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)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
The canonical SMILES for 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is CC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1[C@@H](c1ccc(OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is BMUDUWKAVUMXNS-QIRGOUKNSA-N. The full InChI is InChI=1S/C30H39F3N8O2/c1-6-22-15-38(19(4)14-40(22)26(18(2)3)21-9-11-23(12-10-21)43-30(31,32)33)27-25-28(41-17-34-37-29(41)36-27)39(20(5)35-25)16-24-8-7-13-42-24/h9-12,17-19,22,24,26H,6-8,13-16H2,1-5H3/t19-,22+,24?,26+/m0/s1.
What are the key properties of 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine?
4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 600.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).