9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine

C16H16N8 — CID 11702501

IUPAC9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine
SMILESCn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21
InChIInChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21)
InChIKeyABAHFXBQXJPKNX-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.31
Rot. Bonds4

About 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine

9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine (PubChem CID 11702501) has the molecular formula C16H16N8 and a molecular weight of 320.36 g/mol. Its IUPAC name is 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine.

Molecular Properties

Compound Name9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine
PubChem CID11702501
Molecular FormulaC16H16N8
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine
SMILESCn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21
InChIInChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21)
InChIKeyABAHFXBQXJPKNX-UHFFFAOYSA-N
XLogP1.31
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine?
The IUPAC name of 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine (CID 11702501) is 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine.
What is the SMILES notation for 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine?
The canonical SMILES for 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine is Cn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21.
What is the InChIKey of 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine?
The InChIKey is ABAHFXBQXJPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21).
What are the key properties of 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine?
9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine has a molecular weight of 320.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine is sourced from PubChem (CID 11702501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).