9-benzylpurin-6-amine

C12H11N5 — CID 20262

IUPAC9-benzylpurin-6-amine
SMILESNc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)
InChIKeyMRHCSNNEUHXNIC-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.46
Rot. Bonds2

About 9-benzylpurin-6-amine

9-benzylpurin-6-amine (PubChem CID 20262) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 9-benzylpurin-6-amine.

Molecular Properties

Compound Name9-benzylpurin-6-amine
PubChem CID20262
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name9-benzylpurin-6-amine
SMILESNc1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)
InChIKeyMRHCSNNEUHXNIC-UHFFFAOYSA-N
XLogP1.46
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzylpurin-6-amine?
The IUPAC name of 9-benzylpurin-6-amine (CID 20262) is 9-benzylpurin-6-amine.
What is the SMILES notation for 9-benzylpurin-6-amine?
The canonical SMILES for 9-benzylpurin-6-amine is Nc1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzylpurin-6-amine?
The InChIKey is MRHCSNNEUHXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15).
What are the key properties of 9-benzylpurin-6-amine?
9-benzylpurin-6-amine has a molecular weight of 225.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylpurin-6-amine is sourced from PubChem (CID 20262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).