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

C28H28F3N7 — CID 165135221

IUPAC7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccc(C)cc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H28F3N7/c1-16(2)21-12-17(3)6-11-20(21)24-33-13-22-26(35-24)38(27(32)37(22)5)14-18-7-9-19(10-8-18)25-34-23(15-36(25)4)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+
InChIKeyUNUFULTUAMZPOU-QVAGMWBUSA-N
MW519.58 g/mol
LogP5.82
Rot. Bonds5

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

7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (PubChem CID 165135221) has the molecular formula C28H28F3N7 and a molecular weight of 519.58 g/mol. Its IUPAC name is 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
PubChem CID165135221
Molecular FormulaC28H28F3N7
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccc(C)cc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H28F3N7/c1-16(2)21-12-17(3)6-11-20(21)24-33-13-22-26(35-24)38(27(32)37(22)5)14-18-7-9-19(10-8-18)25-34-23(15-36(25)4)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+
InChIKeyUNUFULTUAMZPOU-QVAGMWBUSA-N
XLogP5.82
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (CID 165135221) is 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.
What is the SMILES notation for 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3ccc(C)cc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The InChIKey is UNUFULTUAMZPOU-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H28F3N7/c1-16(2)21-12-17(3)6-11-20(21)24-33-13-22-26(35-24)38(27(32)37(22)5)14-18-7-9-19(10-8-18)25-34-23(15-36(25)4)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+.
What are the key properties of 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine has a molecular weight of 519.58 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-methyl-2-propan-2-ylphenyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 165135221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).