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

C34H33F3N10O — CID 53339749

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N10O/c1-21-4-5-25(33(48)44-28-13-26(34(35,36)37)14-29(15-28)47-19-22(2)41-20-47)12-24(21)6-7-27-17-40-31(18-39-27)45-30-16-32(43-23(3)42-30)46-10-8-38-9-11-46/h4-7,12-20,38H,8-11H2,1-3H3,(H,44,48)(H,40,42,43,45)/b7-6+
InChIKeyBUUGFNFJTALNTE-VOTSOKGWSA-N
MW654.70 g/mol
LogP5.97
Rot. Bonds8

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (PubChem CID 53339749) has the molecular formula C34H33F3N10O and a molecular weight of 654.70 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
PubChem CID53339749
Molecular FormulaC34H33F3N10O
Molecular Weight654.70 g/mol
Exact Mass654.28
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N10O/c1-21-4-5-25(33(48)44-28-13-26(34(35,36)37)14-29(15-28)47-19-22(2)41-20-47)12-24(21)6-7-27-17-40-31(18-39-27)45-30-16-32(43-23(3)42-30)46-10-8-38-9-11-46/h4-7,12-20,38H,8-11H2,1-3H3,(H,44,48)(H,40,42,43,45)/b7-6+
InChIKeyBUUGFNFJTALNTE-VOTSOKGWSA-N
XLogP5.97
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide (CID 53339749) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(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 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/c4cnc(Nc5cc(N6CCNCC6)nc(C)n5)cn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
The InChIKey is BUUGFNFJTALNTE-VOTSOKGWSA-N. The full InChI is InChI=1S/C34H33F3N10O/c1-21-4-5-25(33(48)44-28-13-26(34(35,36)37)14-29(15-28)47-19-22(2)41-20-47)12-24(21)6-7-27-17-40-31(18-39-27)45-30-16-32(43-23(3)42-30)46-10-8-38-9-11-46/h4-7,12-20,38H,8-11H2,1-3H3,(H,44,48)(H,40,42,43,45)/b7-6+.
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(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 654.70 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(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 53339749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).