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

C33H38F2N8O2 — CID 170438887

IUPAC4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCOc1ccc([C@H](c2ccc(C(F)F)cc2)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4C[C@@H]3CCCO3)C[C@H]2C)cc1
InChIInChI=1S/C33H38F2N8O2/c1-20-17-41(31-28-32(43-19-36-39-33(43)38-31)42(22(3)37-28)18-27-6-5-15-45-27)21(2)16-40(20)29(24-11-13-26(44-4)14-12-24)23-7-9-25(10-8-23)30(34)35/h7-14,19-21,27,29-30H,5-6,15-18H2,1-4H3/t20-,21+,27+,29+/m1/s1
InChIKeyAUYIVFSNBAXCNG-YDWBPBGQSA-N
MW616.72 g/mol
LogP5.60
Rot. Bonds8

About 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170438887) has the molecular formula C33H38F2N8O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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 Name4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170438887
Molecular FormulaC33H38F2N8O2
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC Name4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
SMILESCOc1ccc([C@H](c2ccc(C(F)F)cc2)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4C[C@@H]3CCCO3)C[C@H]2C)cc1
InChIInChI=1S/C33H38F2N8O2/c1-20-17-41(31-28-32(43-19-36-39-33(43)38-31)42(22(3)37-28)18-27-6-5-15-45-27)21(2)16-40(20)29(24-11-13-26(44-4)14-12-24)23-7-9-25(10-8-23)30(34)35/h7-14,19-21,27,29-30H,5-6,15-18H2,1-4H3/t20-,21+,27+,29+/m1/s1
InChIKeyAUYIVFSNBAXCNG-YDWBPBGQSA-N
XLogP5.60
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-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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Related Compounds

4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710922
4-[9-[[4-(4-Methoxyphenyl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137631455
5-[5-[4-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68181986
4-(3-Methoxyazetidin-1-yl)-5-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68182117
US10703755, Example 414
CID 138676722
US10703755, Example 415
CID 138676725
US20230399342, Example 81
CID 170433190
US20230399342, Example 71
CID 170433299
US20230399342, Example 83
CID 170433340
US20230399342, Example 19
CID 170433415
US20230399342, Example 27
CID 170433480
US20230399342, Example 20
CID 170433523

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170438887) is 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine is COc1ccc([C@H](c2ccc(C(F)F)cc2)N2C[C@H](C)N(c3nc4nncn4c4c3nc(C)n4C[C@@H]3CCCO3)C[C@H]2C)cc1.
What is the InChIKey of 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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 AUYIVFSNBAXCNG-YDWBPBGQSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-20-17-41(31-28-32(43-19-36-39-33(43)38-31)42(22(3)37-28)18-27-6-5-15-45-27)21(2)16-40(20)29(24-11-13-26(44-4)14-12-24)23-7-9-25(10-8-23)30(34)35/h7-14,19-21,27,29-30H,5-6,15-18H2,1-4H3/t20-,21+,27+,29+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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 616.72 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[(S)-[4-(difluoromethyl)phenyl]-(4-methoxyphenyl)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 170438887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).