6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one

C18H12F3N5O3 — CID 141403071

IUPAC6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)29-12-7-2-1-6-11(12)26-16-13(23-17(26)28)14(22)24-15(25-16)9-4-3-5-10(27)8-9/h1-8,27H,(H,23,28)(H2,22,24,25)
InChIKeyXYJZWLDXSOTDHY-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.96
Rot. Bonds3

About 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one

6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one (PubChem CID 141403071) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
PubChem CID141403071
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Name6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)29-12-7-2-1-6-11(12)26-16-13(23-17(26)28)14(22)24-15(25-16)9-4-3-5-10(27)8-9/h1-8,27H,(H,23,28)(H2,22,24,25)
InChIKeyXYJZWLDXSOTDHY-UHFFFAOYSA-N
XLogP2.96
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one (CID 141403071) is 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one is Nc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F.
What is the InChIKey of 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The InChIKey is XYJZWLDXSOTDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c19-18(20,21)29-12-7-2-1-6-11(12)26-16-13(23-17(26)28)14(22)24-15(25-16)9-4-3-5-10(27)8-9/h1-8,27H,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one?
6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one has a molecular weight of 403.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-hydroxyphenyl)-9-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one is sourced from PubChem (CID 141403071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).