2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol

C15H18N6O — CID 169445059

IUPAC2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol
SMILES[2H]C([2H])([2H])n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/i1D3
InChIKeyGTVPOLSIJWJJNY-FIBGUPNXSA-N
MW301.37 g/mol
LogP1.38
Rot. Bonds7

About 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol

2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol (PubChem CID 169445059) has the molecular formula C15H18N6O and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol
PubChem CID169445059
Molecular FormulaC15H18N6O
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol
SMILES[2H]C([2H])([2H])n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/i1D3
InChIKeyGTVPOLSIJWJJNY-FIBGUPNXSA-N
XLogP1.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
2-[[8-(benzylamino)-4-(dimethylamino)-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 101170662
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
2-[[4-(benzylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
CID 134520409
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
CID 171713810
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol (CID 169445059) is 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol is [2H]C([2H])([2H])n1cnc2c(NCc3ccccc3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol?
The InChIKey is GTVPOLSIJWJJNY-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/i1D3.
What are the key properties of 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol?
2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol has a molecular weight of 301.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-(trideuteriomethyl)purin-2-yl]amino]ethanol is sourced from PubChem (CID 169445059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).