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

C27H25F3N6O2 — CID 129139538

IUPAC6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCOc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H25F3N6O2/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,32,37)
InChIKeyXTBSNKAGWPDDCV-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.39
Rot. Bonds6

About 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139538) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139538
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCOc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H25F3N6O2/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,32,37)
InChIKeyXTBSNKAGWPDDCV-UHFFFAOYSA-N
XLogP5.39
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139538) is 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is COc1nc(-c2ccccc2C(C)C)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is XTBSNKAGWPDDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-15(2)18-7-5-6-8-19(18)22-33-24-21(25(34-22)38-4)32-26(37)36(24)13-16-9-11-17(12-10-16)23-31-20(14-35(23)3)27(28,29)30/h5-12,14-15H,13H2,1-4H3,(H,32,37).
What are the key properties of 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 522.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).