4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

C27H21F3N8O — CID 69155932

About 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 69155932) has the molecular formula C27H21F3N8O and a molecular weight of 530.51 g/mol. Its IUPAC name is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 69155932
• Molecular Formula: C27H21F3N8O
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)[nH]1
• InChI: InChI=1S/C27H21F3N8O/c1-15-3-4-17(11-22(15)38-26-33-6-5-21(37-26)23-14-31-7-8-32-23)25(39)36-20-10-18(24-34-13-16(2)35-24)9-19(12-20)27(28,29)30/h3-14H,1-2H3,(H,34,35)(H,36,39)(H,33,37,38)
• InChIKey: UHVOHQRQUQVUDK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide (CID 69155932) is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide is Cc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)[nH]1.

What is the InChIKey of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is UHVOHQRQUQVUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O/c1-15-3-4-17(11-22(15)38-26-33-6-5-21(37-26)23-14-31-7-8-32-23)25(39)36-20-10-18(24-34-13-16(2)35-24)9-19(12-20)27(28,29)30/h3-14H,1-2H3,(H,34,35)(H,36,39)(H,33,37,38).

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

4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 530.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 69155932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).