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

C39H44F6N10O3 — CID 56965888

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43F3N10O.C2HF3O2/c1-4-48-15-17-49(18-16-48)24-29-8-9-30(20-32(29)37(38,39)40)46-36(51)28-6-5-25(2)27(19-28)7-10-31-22-43-34(23-42-31)47-33-21-35(45-26(3)44-33)50-13-11-41-12-14-50;3-2(4,5)1(6)7/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47);(H,6,7)
InChIKeyWSUIQCHCZDRMAB-UHFFFAOYSA-N
MW814.84 g/mol
LogP6.25
Rot. Bonds10

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 56965888) has the molecular formula C39H44F6N10O3 and a molecular weight of 814.84 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID56965888
Molecular FormulaC39H44F6N10O3
Molecular Weight814.84 g/mol
Exact Mass814.35
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43F3N10O.C2HF3O2/c1-4-48-15-17-49(18-16-48)24-29-8-9-30(20-32(29)37(38,39)40)46-36(51)28-6-5-25(2)27(19-28)7-10-31-22-43-34(23-42-31)47-33-21-35(45-26(3)44-33)50-13-11-41-12-14-50;3-2(4,5)1(6)7/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47);(H,6,7)
InChIKeyWSUIQCHCZDRMAB-UHFFFAOYSA-N
XLogP6.25
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid (CID 56965888) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WSUIQCHCZDRMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N10O.C2HF3O2/c1-4-48-15-17-49(18-16-48)24-29-8-9-30(20-32(29)37(38,39)40)46-36(51)28-6-5-25(2)27(19-28)7-10-31-22-43-34(23-42-31)47-33-21-35(45-26(3)44-33)50-13-11-41-12-14-50;3-2(4,5)1(6)7/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47);(H,6,7).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 814.84 g/mol, XLogP of 6.25, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56965888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).