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

C19H14F3N5O3 — CID 141403059

IUPAC6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C19H14F3N5O3/c1-29-13-8-3-2-7-12(13)27-17-14(24-18(27)28)15(23)25-16(26-17)10-5-4-6-11(9-10)30-19(20,21)22/h2-9H,1H3,(H,24,28)(H2,23,25,26)
InChIKeyPESYFMRYVUMJJS-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.27
Rot. Bonds4

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

6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one (PubChem CID 141403059) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one
PubChem CID141403059
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C19H14F3N5O3/c1-29-13-8-3-2-7-12(13)27-17-14(24-18(27)28)15(23)25-16(26-17)10-5-4-6-11(9-10)30-19(20,21)22/h2-9H,1H3,(H,24,28)(H2,23,25,26)
InChIKeyPESYFMRYVUMJJS-UHFFFAOYSA-N
XLogP3.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-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 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one (CID 141403059) is 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one is COc1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one?
The InChIKey is PESYFMRYVUMJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c1-29-13-8-3-2-7-12(13)27-17-14(24-18(27)28)15(23)25-16(26-17)10-5-4-6-11(9-10)30-19(20,21)22/h2-9H,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one?
6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one has a molecular weight of 417.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(2-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-7H-purin-8-one is sourced from PubChem (CID 141403059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).