N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine

C12H15N5 — CID 176527108

IUPACN-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine
SMILESC=C/C=C(\C=C)CNC1=C2NC=NC2NC=N1
InChIInChI=1S/C12H15N5/c1-3-5-9(4-2)6-13-11-10-12(15-7-14-10)17-8-16-11/h3-5,7-8,12-13H,1-2,6H2,(H,14,15)(H,16,17)/b9-5+
InChIKeyOCXQNAMKCYDRPQ-WEVVVXLNSA-N
MW229.29 g/mol
LogP0.63
Rot. Bonds5

About N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine

N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine (PubChem CID 176527108) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine.

Molecular Properties

Compound NameN-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine
PubChem CID176527108
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC NameN-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine
SMILESC=C/C=C(\C=C)CNC1=C2NC=NC2NC=N1
InChIInChI=1S/C12H15N5/c1-3-5-9(4-2)6-13-11-10-12(15-7-14-10)17-8-16-11/h3-5,7-8,12-13H,1-2,6H2,(H,14,15)(H,16,17)/b9-5+
InChIKeyOCXQNAMKCYDRPQ-WEVVVXLNSA-N
XLogP0.63
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine?
The IUPAC name of N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine (CID 176527108) is N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine.
What is the SMILES notation for N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine?
The canonical SMILES for N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine is C=C/C=C(\C=C)CNC1=C2NC=NC2NC=N1.
What is the InChIKey of N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine?
The InChIKey is OCXQNAMKCYDRPQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15N5/c1-3-5-9(4-2)6-13-11-10-12(15-7-14-10)17-8-16-11/h3-5,7-8,12-13H,1-2,6H2,(H,14,15)(H,16,17)/b9-5+.
What are the key properties of N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine?
N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine has a molecular weight of 229.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-ethenylpenta-2,4-dienyl]-4,7-dihydro-3H-purin-6-amine is sourced from PubChem (CID 176527108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).