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

C30H31F4N9O2 — CID 170433480

IUPAC4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C30H31F4N9O2/c1-18-14-42(27-25-28(43-17-37-39-29(43)38-27)40(16-36-25)15-23-4-3-11-44-23)19(2)13-41(18)26(20-5-7-21(31)8-6-20)24-10-9-22(12-35-24)45-30(32,33)34/h5-10,12,16-19,23,26H,3-4,11,13-15H2,1-2H3/t18-,19+,23+,26?/m1/s1
InChIKeyLIWMKOUTZVECFD-BEFOLLFYSA-N
MW625.63 g/mol
LogP4.77
Rot. Bonds7

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

4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433480) has the molecular formula C30H31F4N9O2 and a molecular weight of 625.63 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.

Molecular Properties

Compound Name4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433480
Molecular FormulaC30H31F4N9O2
Molecular Weight625.63 g/mol
Exact Mass625.25
IUPAC Name4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESC[C@@H]1CN(c2nc3nncn3c3c2ncn3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C30H31F4N9O2/c1-18-14-42(27-25-28(43-17-37-39-29(43)38-27)40(16-36-25)15-23-4-3-11-44-23)19(2)13-41(18)26(20-5-7-21(31)8-6-20)24-10-9-22(12-35-24)45-30(32,33)34/h5-10,12,16-19,23,26H,3-4,11,13-15H2,1-2H3/t18-,19+,23+,26?/m1/s1
InChIKeyLIWMKOUTZVECFD-BEFOLLFYSA-N
XLogP4.77
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-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-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The IUPAC name of 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433480) is 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine.
What is the SMILES notation for 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The canonical SMILES for 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is C[C@@H]1CN(c2nc3nncn3c3c2ncn3C[C@@H]2CCCO2)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cn1.
What is the InChIKey of 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
The InChIKey is LIWMKOUTZVECFD-BEFOLLFYSA-N. The full InChI is InChI=1S/C30H31F4N9O2/c1-18-14-42(27-25-28(43-17-37-39-29(43)38-27)40(16-36-25)15-23-4-3-11-44-23)19(2)13-41(18)26(20-5-7-21(31)8-6-20)24-10-9-22(12-35-24)45-30(32,33)34/h5-10,12,16-19,23,26H,3-4,11,13-15H2,1-2H3/t18-,19+,23+,26?/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine?
4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine has a molecular weight of 625.63 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[(R)-(4-fluorophenyl)-[5-(trifluoromethoxy)-2-pyridinyl]methyl]-2,5-dimethylpiperazin-1-yl]-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is sourced from PubChem (CID 170433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).