7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine

C25H19F6N7 — CID 170931850

About 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine (PubChem CID 170931850) has the molecular formula C25H19F6N7 and a molecular weight of 531.46 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine.

Molecular Properties

• Compound Name: 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
• PubChem CID: 170931850
• Molecular Formula: C25H19F6N7
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.16
• IUPAC Name: 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine
• SMILES: [H]/N=c1\n(C)c2cnc(-c3ccccc3C(F)(F)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C25H19F6N7/c1-36-13-19(25(29,30)31)34-21(36)15-9-7-14(8-10-15)12-38-22-18(37(2)23(38)32)11-33-20(35-22)16-5-3-4-6-17(16)24(26,27)28/h3-11,13,32H,12H2,1-2H3/b32-23+
• InChIKey: LEPVNFPGFRKDGE-AWSUPERCSA-N
• XLogP: 5.40
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine?

The IUPAC name of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine (CID 170931850) is 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine.

What is the SMILES notation for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine?

The canonical SMILES for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3ccccc3C(F)(F)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine?

The InChIKey is LEPVNFPGFRKDGE-AWSUPERCSA-N. The full InChI is InChI=1S/C25H19F6N7/c1-36-13-19(25(29,30)31)34-21(36)15-9-7-14(8-10-15)12-38-22-18(37(2)23(38)32)11-33-20(35-22)16-5-3-4-6-17(16)24(26,27)28/h3-11,13,32H,12H2,1-2H3/b32-23+.

What are the key properties of 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine?

7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine has a molecular weight of 531.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]purin-8-imine is sourced from PubChem (CID 170931850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).