4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C32H30F6N8O3 — CID 24816490

IUPAC4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29F3N8O.C2HF3O2/c1-19-6-7-22(29(42)39-24-5-3-4-23(15-24)30(31,32)33)14-21(19)8-9-25-17-36-27(18-35-25)40-26-16-28(38-20(2)37-26)41-12-10-34-11-13-41;3-2(4,5)1(6)7/h3-9,14-18,34H,10-13H2,1-2H3,(H,39,42)(H,36,37,38,40);(H,6,7)/b9-8+;
InChIKeyHZOXBVPYVSOPDG-HRNDJLQDSA-N
MW688.63 g/mol
LogP6.11
Rot. Bonds7

About 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 24816490) has the molecular formula C32H30F6N8O3 and a molecular weight of 688.63 g/mol. Its IUPAC name is 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID24816490
Molecular FormulaC32H30F6N8O3
Molecular Weight688.63 g/mol
Exact Mass688.23
IUPAC Name4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29F3N8O.C2HF3O2/c1-19-6-7-22(29(42)39-24-5-3-4-23(15-24)30(31,32)33)14-21(19)8-9-25-17-36-27(18-35-25)40-26-16-28(38-20(2)37-26)41-12-10-34-11-13-41;3-2(4,5)1(6)7/h3-9,14-18,34H,10-13H2,1-2H3,(H,39,42)(H,36,37,38,40);(H,6,7)/b9-8+;
InChIKeyHZOXBVPYVSOPDG-HRNDJLQDSA-N
XLogP6.11
TPSA145.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 24816490) is 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HZOXBVPYVSOPDG-HRNDJLQDSA-N. The full InChI is InChI=1S/C30H29F3N8O.C2HF3O2/c1-19-6-7-22(29(42)39-24-5-3-4-23(15-24)30(31,32)33)14-21(19)8-9-25-17-36-27(18-35-25)40-26-16-28(38-20(2)37-26)41-12-10-34-11-13-41;3-2(4,5)1(6)7/h3-9,14-18,34H,10-13H2,1-2H3,(H,39,42)(H,36,37,38,40);(H,6,7)/b9-8+;.
What are the key properties of 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.63 g/mol, XLogP of 6.11, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24816490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).