4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

C32H36F2N8O — CID 170433523

IUPAC4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36F2N8O/c1-4-26-17-39(20(2)16-41(26)29(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)30-28-31(42-19-35-38-32(42)37-30)40(21(3)36-28)18-27-6-5-15-43-27/h7-14,19-20,26-27,29H,4-6,15-18H2,1-3H3/t20-,26+,27-/m0/s1
InChIKeyYFYVZPIBOJOURY-BAURHKQJSA-N
MW586.69 g/mol
LogP5.32
Rot. Bonds7

About 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433523) has the molecular formula C32H36F2N8O and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-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-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433523
Molecular FormulaC32H36F2N8O
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Name4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36F2N8O/c1-4-26-17-39(20(2)16-41(26)29(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)30-28-31(42-19-35-38-32(42)37-30)40(21(3)36-28)18-27-6-5-15-43-27/h7-14,19-20,26-27,29H,4-6,15-18H2,1-3H3/t20-,26+,27-/m0/s1
InChIKeyYFYVZPIBOJOURY-BAURHKQJSA-N
XLogP5.32
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-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-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433523) is 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-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-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-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-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is CC[C@@H]1CN(c2nc3nncn3c3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is YFYVZPIBOJOURY-BAURHKQJSA-N. The full InChI is InChI=1S/C32H36F2N8O/c1-4-26-17-39(20(2)16-41(26)29(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23)30-28-31(42-19-35-38-32(42)37-30)40(21(3)36-28)18-27-6-5-15-43-27/h7-14,19-20,26-27,29H,4-6,15-18H2,1-3H3/t20-,26+,27-/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 586.69 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).