2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol

C17H22N6O — CID 6610355

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)
InChIKeyWHDJEAZLMYPLGL-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.42
Rot. Bonds7

About 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 6610355) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID6610355
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)
InChIKeyWHDJEAZLMYPLGL-UHFFFAOYSA-N
XLogP2.42
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 6610355) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is WHDJEAZLMYPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 326.40 g/mol, XLogP of 2.42, 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-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 6610355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).