6-chloro-9-[(4-ethynylphenyl)methyl]purine

C14H9ClN4 — CID 166817447

IUPAC6-chloro-9-[(4-ethynylphenyl)methyl]purine
SMILESC#Cc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C14H9ClN4/c1-2-10-3-5-11(6-4-10)7-19-9-18-12-13(15)16-8-17-14(12)19/h1,3-6,8-9H,7H2
InChIKeyBAMTUPQHMODYTI-UHFFFAOYSA-N
MW268.71 g/mol
LogP2.51
Rot. Bonds2

About 6-chloro-9-[(4-ethynylphenyl)methyl]purine

6-chloro-9-[(4-ethynylphenyl)methyl]purine (PubChem CID 166817447) has the molecular formula C14H9ClN4 and a molecular weight of 268.71 g/mol. Its IUPAC name is 6-chloro-9-[(4-ethynylphenyl)methyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(4-ethynylphenyl)methyl]purine
PubChem CID166817447
Molecular FormulaC14H9ClN4
Molecular Weight268.71 g/mol
Exact Mass268.05
IUPAC Name6-chloro-9-[(4-ethynylphenyl)methyl]purine
SMILESC#Cc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C14H9ClN4/c1-2-10-3-5-11(6-4-10)7-19-9-18-12-13(15)16-8-17-14(12)19/h1,3-6,8-9H,7H2
InChIKeyBAMTUPQHMODYTI-UHFFFAOYSA-N
XLogP2.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-ethynylphenyl)methyl]purine?
The IUPAC name of 6-chloro-9-[(4-ethynylphenyl)methyl]purine (CID 166817447) is 6-chloro-9-[(4-ethynylphenyl)methyl]purine.
What is the SMILES notation for 6-chloro-9-[(4-ethynylphenyl)methyl]purine?
The canonical SMILES for 6-chloro-9-[(4-ethynylphenyl)methyl]purine is C#Cc1ccc(Cn2cnc3c(Cl)ncnc32)cc1.
What is the InChIKey of 6-chloro-9-[(4-ethynylphenyl)methyl]purine?
The InChIKey is BAMTUPQHMODYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4/c1-2-10-3-5-11(6-4-10)7-19-9-18-12-13(15)16-8-17-14(12)19/h1,3-6,8-9H,7H2.
What are the key properties of 6-chloro-9-[(4-ethynylphenyl)methyl]purine?
6-chloro-9-[(4-ethynylphenyl)methyl]purine has a molecular weight of 268.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-ethynylphenyl)methyl]purine is sourced from PubChem (CID 166817447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).