7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine

C13H12ClN5 — CID 110171704

IUPAC7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1ncnc2ncn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C13H12ClN5/c1-15-12-11-13(17-7-16-12)18-8-19(11)6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
InChIKeyCEKWAKNPBDBQBD-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.57
Rot. Bonds3

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

7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine (PubChem CID 110171704) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine
PubChem CID110171704
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine
SMILESCNc1ncnc2ncn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C13H12ClN5/c1-15-12-11-13(17-7-16-12)18-8-19(11)6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
InChIKeyCEKWAKNPBDBQBD-UHFFFAOYSA-N
XLogP2.57
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.57
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]-N-methylpurin-6-amine?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine (CID 110171704) is 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine is CNc1ncnc2ncn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine?
The InChIKey is CEKWAKNPBDBQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-15-12-11-13(17-7-16-12)18-8-19(11)6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17).
What are the key properties of 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine?
7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine has a molecular weight of 273.73 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-N-methylpurin-6-amine is sourced from PubChem (CID 110171704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).