2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid

C20H15N5O3 — CID 155541438

IUPAC2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
InChIKeyHKHQUFVPYZFWFY-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.83
Rot. Bonds5

About 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid

2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid (PubChem CID 155541438) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid
PubChem CID155541438
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28)
InChIKeyHKHQUFVPYZFWFY-UHFFFAOYSA-N
XLogP2.83
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid (CID 155541438) is 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21.
What is the InChIKey of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid?
The InChIKey is HKHQUFVPYZFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c26-16(27)10-25-12-23-17-18(21-11-22-19(17)25)24-20(28)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,27)(H,21,22,24,28).
What are the key properties of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid?
2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid has a molecular weight of 373.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 155541438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).