6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine

C24H28N6O — CID 11144193

IUPAC6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(CNc2nc(NCCc3ccccc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C24H28N6O/c1-17(2)30-16-27-21-22(26-15-19-9-11-20(31-3)12-10-19)28-24(29-23(21)30)25-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H2,25,26,28,29)
InChIKeyZOCXFWJJPOHJBV-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.68
Rot. Bonds9

About 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine

6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 11144193) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID11144193
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(CNc2nc(NCCc3ccccc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C24H28N6O/c1-17(2)30-16-27-21-22(26-15-19-9-11-20(31-3)12-10-19)28-24(29-23(21)30)25-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H2,25,26,28,29)
InChIKeyZOCXFWJJPOHJBV-UHFFFAOYSA-N
XLogP4.68
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine with MolForge

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Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine (CID 11144193) is 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine is COc1ccc(CNc2nc(NCCc3ccccc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is ZOCXFWJJPOHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17(2)30-16-27-21-22(26-15-19-9-11-20(31-3)12-10-19)28-24(29-23(21)30)25-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H2,25,26,28,29).
What are the key properties of 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine?
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 416.53 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 11144193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).