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

C36H41F3N10O — CID 53339853

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H41F3N10O/c1-3-47-15-17-48(18-16-47)24-28-8-10-29(20-31(28)36(37,38)39)45-35(50)27-6-4-5-26(19-27)7-9-30-22-42-33(23-41-30)46-32-21-34(44-25(2)43-32)49-13-11-40-12-14-49/h4-10,19-23,40H,3,11-18,24H2,1-2H3,(H,45,50)(H,42,43,44,46)/b9-7+
InChIKeyCFOCTWXPODTPBG-VQHVLOKHSA-N
MW686.79 g/mol
LogP5.31
Rot. Bonds10

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (PubChem CID 53339853) has the molecular formula C36H41F3N10O and a molecular weight of 686.79 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
PubChem CID53339853
Molecular FormulaC36H41F3N10O
Molecular Weight686.79 g/mol
Exact Mass686.34
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H41F3N10O/c1-3-47-15-17-48(18-16-47)24-28-8-10-29(20-31(28)36(37,38)39)45-35(50)27-6-4-5-26(19-27)7-9-30-22-42-33(23-41-30)46-32-21-34(44-25(2)43-32)49-13-11-40-12-14-49/h4-10,19-23,40H,3,11-18,24H2,1-2H3,(H,45,50)(H,42,43,44,46)/b9-7+
InChIKeyCFOCTWXPODTPBG-VQHVLOKHSA-N
XLogP5.31
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (CID 53339853) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The InChIKey is CFOCTWXPODTPBG-VQHVLOKHSA-N. The full InChI is InChI=1S/C36H41F3N10O/c1-3-47-15-17-48(18-16-47)24-28-8-10-29(20-31(28)36(37,38)39)45-35(50)27-6-4-5-26(19-27)7-9-30-22-42-33(23-41-30)46-32-21-34(44-25(2)43-32)49-13-11-40-12-14-49/h4-10,19-23,40H,3,11-18,24H2,1-2H3,(H,45,50)(H,42,43,44,46)/b9-7+.
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide has a molecular weight of 686.79 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is sourced from PubChem (CID 53339853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).