2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine

C20H19N5O2S — CID 67984968

IUPAC2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine
SMILESCCc1nc(N)c2nc(S(C)(=O)=O)n(-c3cccc(-c4ccccc4)c3)c2n1
InChIInChI=1S/C20H19N5O2S/c1-3-16-22-18(21)17-19(23-16)25(20(24-17)28(2,26)27)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23)
InChIKeyGLTYKLUGZHPUJK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.03
Rot. Bonds4

About 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine

2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine (PubChem CID 67984968) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine.

Molecular Properties

Compound Name2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine
PubChem CID67984968
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine
SMILESCCc1nc(N)c2nc(S(C)(=O)=O)n(-c3cccc(-c4ccccc4)c3)c2n1
InChIInChI=1S/C20H19N5O2S/c1-3-16-22-18(21)17-19(23-16)25(20(24-17)28(2,26)27)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23)
InChIKeyGLTYKLUGZHPUJK-UHFFFAOYSA-N
XLogP3.03
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine?
The IUPAC name of 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine (CID 67984968) is 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine.
What is the SMILES notation for 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine?
The canonical SMILES for 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine is CCc1nc(N)c2nc(S(C)(=O)=O)n(-c3cccc(-c4ccccc4)c3)c2n1.
What is the InChIKey of 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine?
The InChIKey is GLTYKLUGZHPUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-16-22-18(21)17-19(23-16)25(20(24-17)28(2,26)27)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine?
2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine has a molecular weight of 393.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-methylsulfonyl-9-(3-phenylphenyl)purin-6-amine is sourced from PubChem (CID 67984968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).