4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide

C27H21F3N10O — CID 11854876

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide (PubChem CID 11854876) has the molecular formula C27H21F3N10O and a molecular weight of 558.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide
• PubChem CID: 11854876
• Molecular Formula: C27H21F3N10O
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5nc[nH]c45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H21F3N10O/c1-15-3-4-17(7-21(15)38-26-31-5-6-40(26)24-22-23(33-12-32-22)34-13-35-24)25(41)37-19-8-18(27(28,29)30)9-20(10-19)39-11-16(2)36-14-39/h3-14H,1-2H3,(H,31,38)(H,37,41)(H,32,33,34,35)
• InChIKey: UYXIKTOEWILDCC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 131.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide (CID 11854876) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4ncnc5nc[nH]c45)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-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?

The InChIKey is UYXIKTOEWILDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N10O/c1-15-3-4-17(7-21(15)38-26-31-5-6-40(26)24-22-23(33-12-32-22)34-13-35-24)25(41)37-19-8-18(27(28,29)30)9-20(10-19)39-11-16(2)36-14-39/h3-14H,1-2H3,(H,31,38)(H,37,41)(H,32,33,34,35).

What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide?

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide has a molecular weight of 558.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[1-(7H-purin-6-yl)imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 11854876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).