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

C23H18F3N7O2 — CID 129139937

IUPAC2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C23H18F3N7O2/c1-32-12-17(23(24,25)26)30-19(32)14-7-5-13(6-8-14)11-33-20-16(29-22(33)34)10-28-18(31-20)15-4-3-9-27-21(15)35-2/h3-10,12H,11H2,1-2H3,(H,29,34)
InChIKeyOMPZUGCTSRVGEI-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.66
Rot. Bonds5

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

2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139937) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139937
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C23H18F3N7O2/c1-32-12-17(23(24,25)26)30-19(32)14-7-5-13(6-8-14)11-33-20-16(29-22(33)34)10-28-18(31-20)15-4-3-9-27-21(15)35-2/h3-10,12H,11H2,1-2H3,(H,29,34)
InChIKeyOMPZUGCTSRVGEI-UHFFFAOYSA-N
XLogP3.66
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139937) is 2-(2-methoxy-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-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is COc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is OMPZUGCTSRVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2/c1-32-12-17(23(24,25)26)30-19(32)14-7-5-13(6-8-14)11-33-20-16(29-22(33)34)10-28-18(31-20)15-4-3-9-27-21(15)35-2/h3-10,12H,11H2,1-2H3,(H,29,34).
What are the key properties of 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 481.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).