2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C26H24F3N7O2 — CID 129139692

IUPAC2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCC(C)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H24F3N7O2/c1-4-15(2)38-24-18(6-5-11-30-24)21-31-12-19-23(34-21)36(25(37)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,4,13H2,1-3H3,(H,32,37)
InChIKeyRWEFZQVROUUVNT-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.83
Rot. Bonds7

About 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139692) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139692
Molecular FormulaC26H24F3N7O2
Molecular Weight523.52 g/mol
Exact Mass523.19
IUPAC Name2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCC(C)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H24F3N7O2/c1-4-15(2)38-24-18(6-5-11-30-24)21-31-12-19-23(34-21)36(25(37)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,4,13H2,1-3H3,(H,32,37)
InChIKeyRWEFZQVROUUVNT-UHFFFAOYSA-N
XLogP4.83
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one 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 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139692) is 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCC(C)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is RWEFZQVROUUVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-4-15(2)38-24-18(6-5-11-30-24)21-31-12-19-23(34-21)36(25(37)32-19)13-16-7-9-17(10-8-16)22-33-20(14-35(22)3)26(27,28)29/h5-12,14-15H,4,13H2,1-3H3,(H,32,37).
What are the key properties of 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 523.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).