N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine

C25H22N10 — CID 66780721

IUPACN-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
SMILESCc1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H22N10/c1-17-7-9-19(10-8-17)12-27-23-21-25(31-14-29-23)35(16-33-21)34-15-32-20-22(28-13-30-24(20)34)26-11-18-5-3-2-4-6-18/h2-10,13-16H,11-12H2,1H3,(H,26,28,30)(H,27,29,31)
InChIKeyQKUZSGVJVIMZPU-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.81
Rot. Bonds7

About N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine

N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine (PubChem CID 66780721) has the molecular formula C25H22N10 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
PubChem CID66780721
Molecular FormulaC25H22N10
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC NameN-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
SMILESCc1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H22N10/c1-17-7-9-19(10-8-17)12-27-23-21-25(31-14-29-23)35(16-33-21)34-15-32-20-22(28-13-30-24(20)34)26-11-18-5-3-2-4-6-18/h2-10,13-16H,11-12H2,1H3,(H,26,28,30)(H,27,29,31)
InChIKeyQKUZSGVJVIMZPU-UHFFFAOYSA-N
XLogP3.81
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
N-benzyl-9-heptylpurin-6-amine
CID 71371736
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
9-ethyl-N-[(4-fluorophenyl)methyl]purin-6-amine
CID 155980707
[3-[[(9-methylpurin-6-yl)amino]methyl]phenyl]methanol
CID 154735606

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine?
The IUPAC name of N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine (CID 66780721) is N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine.
What is the SMILES notation for N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine?
The canonical SMILES for N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine is Cc1ccc(CNc2ncnc3c2ncn3-n2cnc3c(NCc4ccccc4)ncnc32)cc1.
What is the InChIKey of N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine?
The InChIKey is QKUZSGVJVIMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N10/c1-17-7-9-19(10-8-17)12-27-23-21-25(31-14-29-23)35(16-33-21)34-15-32-20-22(28-13-30-24(20)34)26-11-18-5-3-2-4-6-18/h2-10,13-16H,11-12H2,1H3,(H,26,28,30)(H,27,29,31).
What are the key properties of N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine?
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine has a molecular weight of 462.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine is sourced from PubChem (CID 66780721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).