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

C15H18N6O — CID 4592

IUPAC2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
SMILESCn1cnc2c(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)
InChIKeyGTVPOLSIJWJJNY-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.38
Rot. Bonds6

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

2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol (PubChem CID 4592) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
PubChem CID4592
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
SMILESCn1cnc2c(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)
InChIKeyGTVPOLSIJWJJNY-UHFFFAOYSA-N
XLogP1.38
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.38
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-methylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol (CID 4592) is 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol is Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol?
The InChIKey is GTVPOLSIJWJJNY-UHFFFAOYSA-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).
What are the key properties of 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol?
2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol has a molecular weight of 298.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 4592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).