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

C9H10ClN5 — CID 14408818

IUPAC9-[(E)-4-chlorobut-2-enyl]purin-6-amine
SMILESNc1ncnc2c1ncn2C/C=C/CCl
InChIInChI=1S/C9H10ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,5-6H,3-4H2,(H2,11,12,13)/b2-1+
InChIKeyNCOXEDIUUIBMLC-OWOJBTEDSA-N
MW223.67 g/mol
LogP1.20
Rot. Bonds3

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

9-[(E)-4-chlorobut-2-enyl]purin-6-amine (PubChem CID 14408818) has the molecular formula C9H10ClN5 and a molecular weight of 223.67 g/mol. Its IUPAC name is 9-[(E)-4-chlorobut-2-enyl]purin-6-amine.

Molecular Properties

Compound Name9-[(E)-4-chlorobut-2-enyl]purin-6-amine
PubChem CID14408818
Molecular FormulaC9H10ClN5
Molecular Weight223.67 g/mol
Exact Mass223.06
IUPAC Name9-[(E)-4-chlorobut-2-enyl]purin-6-amine
SMILESNc1ncnc2c1ncn2C/C=C/CCl
InChIInChI=1S/C9H10ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,5-6H,3-4H2,(H2,11,12,13)/b2-1+
InChIKeyNCOXEDIUUIBMLC-OWOJBTEDSA-N
XLogP1.20
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
9-(2-methoxyiminoethyl)purin-6-amine
CID 173359043
9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-chlorobut-2-enyl]purin-6-amine?
The IUPAC name of 9-[(E)-4-chlorobut-2-enyl]purin-6-amine (CID 14408818) is 9-[(E)-4-chlorobut-2-enyl]purin-6-amine.
What is the SMILES notation for 9-[(E)-4-chlorobut-2-enyl]purin-6-amine?
The canonical SMILES for 9-[(E)-4-chlorobut-2-enyl]purin-6-amine is Nc1ncnc2c1ncn2C/C=C/CCl.
What is the InChIKey of 9-[(E)-4-chlorobut-2-enyl]purin-6-amine?
The InChIKey is NCOXEDIUUIBMLC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,5-6H,3-4H2,(H2,11,12,13)/b2-1+.
What are the key properties of 9-[(E)-4-chlorobut-2-enyl]purin-6-amine?
9-[(E)-4-chlorobut-2-enyl]purin-6-amine has a molecular weight of 223.67 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-chlorobut-2-enyl]purin-6-amine is sourced from PubChem (CID 14408818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).