9-(6-anilinohexyl)purin-6-amine

C17H22N6 — CID 67346454

IUPAC9-(6-anilinohexyl)purin-6-amine
SMILESNc1ncnc2c1ncn2CCCCCCNc1ccccc1
InChIInChI=1S/C17H22N6/c18-16-15-17(21-12-20-16)23(13-22-15)11-7-2-1-6-10-19-14-8-4-3-5-9-14/h3-5,8-9,12-13,19H,1-2,6-7,10-11H2,(H2,18,20,21)
InChIKeyKIVQKXNYRVJQQW-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.08
Rot. Bonds8

About 9-(6-anilinohexyl)purin-6-amine

9-(6-anilinohexyl)purin-6-amine (PubChem CID 67346454) has the molecular formula C17H22N6 and a molecular weight of 310.40 g/mol. Its IUPAC name is 9-(6-anilinohexyl)purin-6-amine.

Molecular Properties

Compound Name9-(6-anilinohexyl)purin-6-amine
PubChem CID67346454
Molecular FormulaC17H22N6
Molecular Weight310.40 g/mol
Exact Mass310.19
IUPAC Name9-(6-anilinohexyl)purin-6-amine
SMILESNc1ncnc2c1ncn2CCCCCCNc1ccccc1
InChIInChI=1S/C17H22N6/c18-16-15-17(21-12-20-16)23(13-22-15)11-7-2-1-6-10-19-14-8-4-3-5-9-14/h3-5,8-9,12-13,19H,1-2,6-7,10-11H2,(H2,18,20,21)
InChIKeyKIVQKXNYRVJQQW-UHFFFAOYSA-N
XLogP3.08
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-anilinohexyl)purin-6-amine?
The IUPAC name of 9-(6-anilinohexyl)purin-6-amine (CID 67346454) is 9-(6-anilinohexyl)purin-6-amine.
What is the SMILES notation for 9-(6-anilinohexyl)purin-6-amine?
The canonical SMILES for 9-(6-anilinohexyl)purin-6-amine is Nc1ncnc2c1ncn2CCCCCCNc1ccccc1.
What is the InChIKey of 9-(6-anilinohexyl)purin-6-amine?
The InChIKey is KIVQKXNYRVJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c18-16-15-17(21-12-20-16)23(13-22-15)11-7-2-1-6-10-19-14-8-4-3-5-9-14/h3-5,8-9,12-13,19H,1-2,6-7,10-11H2,(H2,18,20,21).
What are the key properties of 9-(6-anilinohexyl)purin-6-amine?
9-(6-anilinohexyl)purin-6-amine has a molecular weight of 310.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-anilinohexyl)purin-6-amine is sourced from PubChem (CID 67346454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).