7-[(4-chlorophenyl)methyl]purin-6-amine

C12H10ClN5 — CID 110171703

IUPAC7-[(4-chlorophenyl)methyl]purin-6-amine
SMILESNc1ncnc2ncn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-18-7-17-12-10(18)11(14)15-6-16-12/h1-4,6-7H,5H2,(H2,14,15,16)
InChIKeyNZKGBYQABHWMLI-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.11
Rot. Bonds2

About 7-[(4-chlorophenyl)methyl]purin-6-amine

7-[(4-chlorophenyl)methyl]purin-6-amine (PubChem CID 110171703) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]purin-6-amine
PubChem CID110171703
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name7-[(4-chlorophenyl)methyl]purin-6-amine
SMILESNc1ncnc2ncn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-18-7-17-12-10(18)11(14)15-6-16-12/h1-4,6-7H,5H2,(H2,14,15,16)
InChIKeyNZKGBYQABHWMLI-UHFFFAOYSA-N
XLogP2.11
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]purin-6-amine?
The IUPAC name of 7-[(4-chlorophenyl)methyl]purin-6-amine (CID 110171703) is 7-[(4-chlorophenyl)methyl]purin-6-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]purin-6-amine?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]purin-6-amine is Nc1ncnc2ncn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]purin-6-amine?
The InChIKey is NZKGBYQABHWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-18-7-17-12-10(18)11(14)15-6-16-12/h1-4,6-7H,5H2,(H2,14,15,16).
What are the key properties of 7-[(4-chlorophenyl)methyl]purin-6-amine?
7-[(4-chlorophenyl)methyl]purin-6-amine has a molecular weight of 259.70 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]purin-6-amine is sourced from PubChem (CID 110171703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).