9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine

C28H28F3N7O — CID 165135363

IUPAC9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(OC)c1
InChIInChI=1S/C28H28F3N7O/c1-16(2)18-8-6-7-9-19(18)24-33-13-21-26(35-24)38(27(32)37(21)4)14-17-10-11-20(22(12-17)39-5)25-34-23(15-36(25)3)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+
InChIKeyIKGCWAPSRUQSRV-QVAGMWBUSA-N
MW535.57 g/mol
LogP5.52
Rot. Bonds6

About 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine

9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine (PubChem CID 165135363) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine.

Molecular Properties

Compound Name9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
PubChem CID165135363
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(OC)c1
InChIInChI=1S/C28H28F3N7O/c1-16(2)18-8-6-7-9-19(18)24-33-13-21-26(35-24)38(27(32)37(21)4)14-17-10-11-20(22(12-17)39-5)25-34-23(15-36(25)3)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+
InChIKeyIKGCWAPSRUQSRV-QVAGMWBUSA-N
XLogP5.52
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The IUPAC name of 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine (CID 165135363) is 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine.
What is the SMILES notation for 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The canonical SMILES for 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(OC)c1.
What is the InChIKey of 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
The InChIKey is IKGCWAPSRUQSRV-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-16(2)18-8-6-7-9-19(18)24-33-13-21-26(35-24)38(27(32)37(21)4)14-17-10-11-20(22(12-17)39-5)25-34-23(15-36(25)3)28(29,30)31/h6-13,15-16,32H,14H2,1-5H3/b32-27+.
What are the key properties of 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine?
9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine has a molecular weight of 535.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-imine is sourced from PubChem (CID 165135363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).