6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine

C22H24N6O — CID 21051794

IUPAC6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1
InChIInChI=1S/C22H24N6O/c1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17/h4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyBUTHRLZDXSNDFW-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.77
Rot. Bonds7

About 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine

6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 21051794) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID21051794
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1
InChIInChI=1S/C22H24N6O/c1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17/h4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyBUTHRLZDXSNDFW-UHFFFAOYSA-N
XLogP4.77
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
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-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
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-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
9-propan-2-yl-2-N-pyridin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085414
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine (CID 21051794) is 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine is COc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1.
What is the InChIKey of 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is BUTHRLZDXSNDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17/h4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 388.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 21051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).