3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C32H25F3N8O — CID 68926512

IUPAC3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(Nc6ccccc6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H25F3N8O/c1-20-8-9-23(31(44)41-26-13-24(32(33,34)35)14-27(15-26)43-16-21(2)38-18-43)12-22(20)10-11-42-19-39-28-29(36-17-37-30(28)42)40-25-6-4-3-5-7-25/h3-19H,1-2H3,(H,41,44)(H,36,37,40)
InChIKeyVOWFIGGPKVJPFM-UHFFFAOYSA-N
MW594.60 g/mol
LogP7.27
Rot. Bonds7

About 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 68926512) has the molecular formula C32H25F3N8O and a molecular weight of 594.60 g/mol. Its IUPAC name is 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID68926512
Molecular FormulaC32H25F3N8O
Molecular Weight594.60 g/mol
Exact Mass594.21
IUPAC Name3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(Nc6ccccc6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H25F3N8O/c1-20-8-9-23(31(44)41-26-13-24(32(33,34)35)14-27(15-26)43-16-21(2)38-18-43)12-22(20)10-11-42-19-39-28-29(36-17-37-30(28)42)40-25-6-4-3-5-7-25/h3-19H,1-2H3,(H,41,44)(H,36,37,40)
InChIKeyVOWFIGGPKVJPFM-UHFFFAOYSA-N
XLogP7.27
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 68926512) is 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(Nc6ccccc6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VOWFIGGPKVJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N8O/c1-20-8-9-23(31(44)41-26-13-24(32(33,34)35)14-27(15-26)43-16-21(2)38-18-43)12-22(20)10-11-42-19-39-28-29(36-17-37-30(28)42)40-25-6-4-3-5-7-25/h3-19H,1-2H3,(H,41,44)(H,36,37,40).
What are the key properties of 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.60 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-anilinopurin-9-yl)ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68926512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).