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

C26H24F3N7O — CID 129139843

IUPAC9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H24F3N7O/c1-14(2)21-18(6-5-11-30-21)22-31-12-19-24(34-22)36(25(37)32-19)15(3)16-7-9-17(10-8-16)23-33-20(13-35(23)4)26(27,28)29/h5-15H,1-4H3,(H,32,37)/t15-/m0/s1
InChIKeyKPIZZVXDRYUPKT-HNNXBMFYSA-N
MW507.52 g/mol
LogP5.33
Rot. Bonds5

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

9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139843) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129139843
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C26H24F3N7O/c1-14(2)21-18(6-5-11-30-21)22-31-12-19-24(34-22)36(25(37)32-19)15(3)16-7-9-17(10-8-16)23-33-20(13-35(23)4)26(27,28)29/h5-15H,1-4H3,(H,32,37)/t15-/m0/s1
InChIKeyKPIZZVXDRYUPKT-HNNXBMFYSA-N
XLogP5.33
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129139843) is 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is KPIZZVXDRYUPKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-14(2)21-18(6-5-11-30-21)22-31-12-19-24(34-22)36(25(37)32-19)15(3)16-7-9-17(10-8-16)23-33-20(13-35(23)4)26(27,28)29/h5-15H,1-4H3,(H,32,37)/t15-/m0/s1.
What are the key properties of 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 507.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).