6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one

C24H20N6O2 — CID 174809007

IUPAC6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one
SMILESCOc1cc(N)cc(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H20N6O2/c1-32-18-12-16(25)11-17(13-18)29-23-21(22(26)27-14-28-23)30(24(29)31)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-14H,25H2,1H3,(H2,26,27,28)
InChIKeyFDEJSUHSUJXSGP-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.41
Rot. Bonds4

About 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one

6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one (PubChem CID 174809007) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one
PubChem CID174809007
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one
SMILESCOc1cc(N)cc(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H20N6O2/c1-32-18-12-16(25)11-17(13-18)29-23-21(22(26)27-14-28-23)30(24(29)31)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-14H,25H2,1H3,(H2,26,27,28)
InChIKeyFDEJSUHSUJXSGP-UHFFFAOYSA-N
XLogP3.41
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one?
The IUPAC name of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one (CID 174809007) is 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one is COc1cc(N)cc(-n2c(=O)n(-c3ccccc3-c3ccccc3)c3c(N)ncnc32)c1.
What is the InChIKey of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one?
The InChIKey is FDEJSUHSUJXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-32-18-12-16(25)11-17(13-18)29-23-21(22(26)27-14-28-23)30(24(29)31)20-10-6-5-9-19(20)15-7-3-2-4-8-15/h2-14H,25H2,1H3,(H2,26,27,28).
What are the key properties of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one?
6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one has a molecular weight of 424.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one is sourced from PubChem (CID 174809007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).