6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine

C14H11ClN4 — CID 101478561

IUPAC6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine
SMILESC=C[C@H](c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C14H11ClN4/c1-2-11(10-6-4-3-5-7-10)19-9-18-12-13(15)16-8-17-14(12)19/h2-9,11H,1H2/t11-/m1/s1
InChIKeyDJXPDNNIXBZHCF-LLVKDONJSA-N
MW270.72 g/mol
LogP3.26
Rot. Bonds3

About 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine

6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine (PubChem CID 101478561) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine
PubChem CID101478561
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine
SMILESC=C[C@H](c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C14H11ClN4/c1-2-11(10-6-4-3-5-7-10)19-9-18-12-13(15)16-8-17-14(12)19/h2-9,11H,1H2/t11-/m1/s1
InChIKeyDJXPDNNIXBZHCF-LLVKDONJSA-N
XLogP3.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine?
The IUPAC name of 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine (CID 101478561) is 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine.
What is the SMILES notation for 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine?
The canonical SMILES for 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine is C=C[C@H](c1ccccc1)n1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine?
The InChIKey is DJXPDNNIXBZHCF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H11ClN4/c1-2-11(10-6-4-3-5-7-10)19-9-18-12-13(15)16-8-17-14(12)19/h2-9,11H,1H2/t11-/m1/s1.
What are the key properties of 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine?
6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine has a molecular weight of 270.72 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine is sourced from PubChem (CID 101478561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).