9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine

C20H25N5O — CID 18440388

IUPAC9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
SMILESCC/C=C/CCCn1cnc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C20H25N5O/c1-2-3-4-5-9-13-25-15-22-17-18(21)23-20(24-19(17)25)26-14-12-16-10-7-6-8-11-16/h3-4,6-8,10-11,15H,2,5,9,12-14H2,1H3,(H2,21,23,24)/b4-3+
InChIKeyNOUJMQUQPYIVFD-ONEGZZNKSA-N
MW351.45 g/mol
LogP3.78
Rot. Bonds9

About 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine

9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine (PubChem CID 18440388) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine.

Molecular Properties

Compound Name9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
PubChem CID18440388
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
SMILESCC/C=C/CCCn1cnc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C20H25N5O/c1-2-3-4-5-9-13-25-15-22-17-18(21)23-20(24-19(17)25)26-14-12-16-10-7-6-8-11-16/h3-4,6-8,10-11,15H,2,5,9,12-14H2,1H3,(H2,21,23,24)/b4-3+
InChIKeyNOUJMQUQPYIVFD-ONEGZZNKSA-N
XLogP3.78
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine?
The IUPAC name of 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine (CID 18440388) is 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine.
What is the SMILES notation for 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine?
The canonical SMILES for 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine is CC/C=C/CCCn1cnc2c(N)nc(OCCc3ccccc3)nc21.
What is the InChIKey of 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine?
The InChIKey is NOUJMQUQPYIVFD-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H25N5O/c1-2-3-4-5-9-13-25-15-22-17-18(21)23-20(24-19(17)25)26-14-12-16-10-7-6-8-11-16/h3-4,6-8,10-11,15H,2,5,9,12-14H2,1H3,(H2,21,23,24)/b4-3+.
What are the key properties of 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine?
9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine has a molecular weight of 351.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine is sourced from PubChem (CID 18440388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).