5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H33F3N8O3S — CID 162610526

IUPAC5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(O)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(N(C)S)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N8O3S/c1-20-4-11-25(47-32-28-30(41(2)19-37-28)39-29(40-32)21-6-9-24(45)10-7-21)17-26(20)31(46)38-23-8-5-22(27(16-23)33(34,35)36)18-43-12-14-44(15-13-43)42(3)48/h4-11,16-17,19,45,48H,12-15,18H2,1-3H3,(H,38,46)
InChIKeyHLSCYQBWGSDBSP-UHFFFAOYSA-N
MW678.74 g/mol
LogP5.92
Rot. Bonds8

About 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162610526) has the molecular formula C33H33F3N8O3S and a molecular weight of 678.74 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID162610526
Molecular FormulaC33H33F3N8O3S
Molecular Weight678.74 g/mol
Exact Mass678.23
IUPAC Name5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(O)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(N(C)S)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N8O3S/c1-20-4-11-25(47-32-28-30(41(2)19-37-28)39-29(40-32)21-6-9-24(45)10-7-21)17-26(20)31(46)38-23-8-5-22(27(16-23)33(34,35)36)18-43-12-14-44(15-13-43)42(3)48/h4-11,16-17,19,45,48H,12-15,18H2,1-3H3,(H,38,46)
InChIKeyHLSCYQBWGSDBSP-UHFFFAOYSA-N
XLogP5.92
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 162610526) is 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(N(C)S)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HLSCYQBWGSDBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O3S/c1-20-4-11-25(47-32-28-30(41(2)19-37-28)39-29(40-32)21-6-9-24(45)10-7-21)17-26(20)31(46)38-23-8-5-22(27(16-23)33(34,35)36)18-43-12-14-44(15-13-43)42(3)48/h4-11,16-17,19,45,48H,12-15,18H2,1-3H3,(H,38,46).
What are the key properties of 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 678.74 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[[4-[methyl(sulfanyl)amino]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162610526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).