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

C24H20F3N7O2 — CID 129139856

IUPAC2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C24H20F3N7O2/c1-3-36-22-16(5-4-10-28-22)19-29-11-17-21(32-19)34(23(35)30-17)12-14-6-8-15(9-7-14)20-31-18(13-33(20)2)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,30,35)
InChIKeyVDVRCZMGJCDFGV-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.05
Rot. Bonds6

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

2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139856) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139856
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC Name2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C24H20F3N7O2/c1-3-36-22-16(5-4-10-28-22)19-29-11-17-21(32-19)34(23(35)30-17)12-14-6-8-15(9-7-14)20-31-18(13-33(20)2)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,30,35)
InChIKeyVDVRCZMGJCDFGV-UHFFFAOYSA-N
XLogP4.05
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139856) is 2-(2-ethoxy-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-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is VDVRCZMGJCDFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-3-36-22-16(5-4-10-28-22)19-29-11-17-21(32-19)34(23(35)30-17)12-14-6-8-15(9-7-14)20-31-18(13-33(20)2)24(25,26)27/h4-11,13H,3,12H2,1-2H3,(H,30,35).
What are the key properties of 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 495.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).