2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

C31H30F3N7O2S — CID 146555954

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(Oc2nc(-c3ccsc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O2S/c1-19-4-7-23(43-30-26-28(40(3)18-35-26)37-27(38-30)21-8-13-44-17-21)15-24(19)29(42)36-22-6-5-20(25(14-22)31(32,33)34)16-41-11-9-39(2)10-12-41/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,36,42)
InChIKeyAMLUUVSDJSUSEY-UHFFFAOYSA-N
MW621.69 g/mol
LogP6.21
Rot. Bonds7

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (PubChem CID 146555954) has the molecular formula C31H30F3N7O2S and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
PubChem CID146555954
Molecular FormulaC31H30F3N7O2S
Molecular Weight621.69 g/mol
Exact Mass621.21
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(Oc2nc(-c3ccsc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H30F3N7O2S/c1-19-4-7-23(43-30-26-28(40(3)18-35-26)37-27(38-30)21-8-13-44-17-21)15-24(19)29(42)36-22-6-5-20(25(14-22)31(32,33)34)16-41-11-9-39(2)10-12-41/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,36,42)
InChIKeyAMLUUVSDJSUSEY-UHFFFAOYSA-N
XLogP6.21
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556195
2,6-difluoro-N-[[5-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-2-pyridinyl]carbamoyl]benzamide
CID 56661467
2-[(5-ethoxypyridin-2-yl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10007883
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 24762391
6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 24763294
6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 24763534
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198
3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555582
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
CID 146555585
4-methyl-3-(9-methyl-2-morpholin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555586
2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555593
5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (CID 146555954) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is Cc1ccc(Oc2nc(-c3ccsc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
The InChIKey is AMLUUVSDJSUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2S/c1-19-4-7-23(43-30-26-28(40(3)18-35-26)37-27(38-30)21-8-13-44-17-21)15-24(19)29(42)36-22-6-5-20(25(14-22)31(32,33)34)16-41-11-9-39(2)10-12-41/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,36,42).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide has a molecular weight of 621.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).