3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol

C17H22N6O2 — CID 78323721

IUPAC3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
SMILESCCn1cnc2c(NCc3ccccc3)nc(NCC(O)CO)nc21
InChIInChI=1S/C17H22N6O2/c1-2-23-11-20-14-15(18-8-12-6-4-3-5-7-12)21-17(22-16(14)23)19-9-13(25)10-24/h3-7,11,13,24-25H,2,8-10H2,1H3,(H2,18,19,21,22)
InChIKeyODLCNEIEYFBHHL-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.22
Rot. Bonds8

About 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol

3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol (PubChem CID 78323721) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
PubChem CID78323721
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
SMILESCCn1cnc2c(NCc3ccccc3)nc(NCC(O)CO)nc21
InChIInChI=1S/C17H22N6O2/c1-2-23-11-20-14-15(18-8-12-6-4-3-5-7-12)21-17(22-16(14)23)19-9-13(25)10-24/h3-7,11,13,24-25H,2,8-10H2,1H3,(H2,18,19,21,22)
InChIKeyODLCNEIEYFBHHL-UHFFFAOYSA-N
XLogP1.22
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol (CID 78323721) is 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol is CCn1cnc2c(NCc3ccccc3)nc(NCC(O)CO)nc21.
What is the InChIKey of 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol?
The InChIKey is ODLCNEIEYFBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-2-23-11-20-14-15(18-8-12-6-4-3-5-7-12)21-17(22-16(14)23)19-9-13(25)10-24/h3-7,11,13,24-25H,2,8-10H2,1H3,(H2,18,19,21,22).
What are the key properties of 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol?
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol has a molecular weight of 342.40 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 78323721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).