6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine

C19H18N6 — CID 164626928

IUPAC6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine
SMILESCn1cnc2c(NCc3ccccc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C19H18N6/c1-25-13-21-16-17(20-12-14-8-4-2-5-9-14)23-19(24-18(16)25)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,20,22,23,24)
InChIKeyWHNFGMHAFOUVGV-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.72
Rot. Bonds5

About 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine

6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine (PubChem CID 164626928) has the molecular formula C19H18N6 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine
PubChem CID164626928
Molecular FormulaC19H18N6
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine
SMILESCn1cnc2c(NCc3ccccc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C19H18N6/c1-25-13-21-16-17(20-12-14-8-4-2-5-9-14)23-19(24-18(16)25)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,20,22,23,24)
InChIKeyWHNFGMHAFOUVGV-UHFFFAOYSA-N
XLogP3.72
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine (CID 164626928) is 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine is Cn1cnc2c(NCc3ccccc3)nc(Nc3ccccc3)nc21.
What is the InChIKey of 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine?
The InChIKey is WHNFGMHAFOUVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-25-13-21-16-17(20-12-14-8-4-2-5-9-14)23-19(24-18(16)25)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,20,22,23,24).
What are the key properties of 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine?
6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine has a molecular weight of 330.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-9-methyl-2-N-phenylpurine-2,6-diamine is sourced from PubChem (CID 164626928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).