2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine

C23H24N6O2 — CID 117080713

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C23H24N6O2/c1-15(2)29-13-26-20-21(24-11-16-6-4-3-5-7-16)27-23(28-22(20)29)25-12-17-8-9-18-19(10-17)31-14-30-18/h3-10,13,15H,11-12,14H2,1-2H3,(H2,24,25,27,28)
InChIKeyJISPQAWTVURMBE-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.36
Rot. Bonds7

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 117080713) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
PubChem CID117080713
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C23H24N6O2/c1-15(2)29-13-26-20-21(24-11-16-6-4-3-5-7-16)27-23(28-22(20)29)25-12-17-8-9-18-19(10-17)31-14-30-18/h3-10,13,15H,11-12,14H2,1-2H3,(H2,24,25,27,28)
InChIKeyJISPQAWTVURMBE-UHFFFAOYSA-N
XLogP4.36
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080377
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
CID 10960266
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
CID 117087214
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine (CID 117080713) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccccc3)nc(NCc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is JISPQAWTVURMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15(2)29-13-26-20-21(24-11-16-6-4-3-5-7-16)27-23(28-22(20)29)25-12-17-8-9-18-19(10-17)31-14-30-18/h3-10,13,15H,11-12,14H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 416.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117080713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).