2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol

C13H20N6O — CID 10802411

IUPAC2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol
SMILESCC(C)=CCNc1nc(NCCO)nc2c1ncn2C
InChIInChI=1S/C13H20N6O/c1-9(2)4-5-14-11-10-12(19(3)8-16-10)18-13(17-11)15-6-7-20/h4,8,20H,5-7H2,1-3H3,(H2,14,15,17,18)
InChIKeyJABAKGBVYOEODD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.15
Rot. Bonds6

About 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol

2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol (PubChem CID 10802411) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol
PubChem CID10802411
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol
SMILESCC(C)=CCNc1nc(NCCO)nc2c1ncn2C
InChIInChI=1S/C13H20N6O/c1-9(2)4-5-14-11-10-12(19(3)8-16-10)18-13(17-11)15-6-7-20/h4,8,20H,5-7H2,1-3H3,(H2,14,15,17,18)
InChIKeyJABAKGBVYOEODD-UHFFFAOYSA-N
XLogP1.15
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol?
The IUPAC name of 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol (CID 10802411) is 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol is CC(C)=CCNc1nc(NCCO)nc2c1ncn2C.
What is the InChIKey of 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol?
The InChIKey is JABAKGBVYOEODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(2)4-5-14-11-10-12(19(3)8-16-10)18-13(17-11)15-6-7-20/h4,8,20H,5-7H2,1-3H3,(H2,14,15,17,18).
What are the key properties of 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol?
2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol has a molecular weight of 276.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol is sourced from PubChem (CID 10802411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).