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

C37H43F3N10O — CID 24816493

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H43F3N10O/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/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47)/b10-7+
InChIKeyNDKGCIDWMFLFCL-JXMROGBWSA-N
MW700.81 g/mol
LogP5.62
Rot. Bonds10

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (PubChem CID 24816493) has the molecular formula C37H43F3N10O and a molecular weight of 700.81 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
PubChem CID24816493
Molecular FormulaC37H43F3N10O
Molecular Weight700.81 g/mol
Exact Mass700.36
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H43F3N10O/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/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47)/b10-7+
InChIKeyNDKGCIDWMFLFCL-JXMROGBWSA-N
XLogP5.62
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (CID 24816493) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-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]-4-methyl-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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The InChIKey is NDKGCIDWMFLFCL-JXMROGBWSA-N. The full InChI is InChI=1S/C37H43F3N10O/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/h5-10,19-23,41H,4,11-18,24H2,1-3H3,(H,46,51)(H,43,44,45,47)/b10-7+.
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide has a molecular weight of 700.81 g/mol, XLogP of 5.62, 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]-4-methyl-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is sourced from PubChem (CID 24816493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).