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

C29H28F3N7O — CID 129139675

IUPAC9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C
InChIInChI=1S/C29H28F3N7O/c1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20/h4-11,14,16-17,20,33H,12-13,15H2,1-3H3
InChIKeyIBATXDAZVAKOBC-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.00
Rot. Bonds6

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

9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139675) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139675
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C
InChIInChI=1S/C29H28F3N7O/c1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20/h4-11,14,16-17,20,33H,12-13,15H2,1-3H3
InChIKeyIBATXDAZVAKOBC-UHFFFAOYSA-N
XLogP5.00
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139675) is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CNC3)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is IBATXDAZVAKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-17(2)21-6-4-5-7-22(21)25-34-14-23-27(36-25)39(28(40)37(23)3)15-18-8-10-19(11-9-18)26-35-24(29(30,31)32)16-38(26)20-12-33-13-20/h4-11,14,16-17,20,33H,12-13,15H2,1-3H3.
What are the key properties of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 547.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).