1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone

C18H21N5O2 — CID 117082144

IUPAC1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc3c(NCCO)ncnc3n2C(C)C)c1
InChIInChI=1S/C18H21N5O2/c1-11(2)23-17(14-6-4-5-13(9-14)12(3)25)22-15-16(19-7-8-24)20-10-21-18(15)23/h4-6,9-11,24H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyZEMRPUQDUCTTHR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.68
Rot. Bonds6

About 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone

1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone (PubChem CID 117082144) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone
PubChem CID117082144
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc3c(NCCO)ncnc3n2C(C)C)c1
InChIInChI=1S/C18H21N5O2/c1-11(2)23-17(14-6-4-5-13(9-14)12(3)25)22-15-16(19-7-8-24)20-10-21-18(15)23/h4-6,9-11,24H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyZEMRPUQDUCTTHR-UHFFFAOYSA-N
XLogP2.68
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone (CID 117082144) is 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc3c(NCCO)ncnc3n2C(C)C)c1.
What is the InChIKey of 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone?
The InChIKey is ZEMRPUQDUCTTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-11(2)23-17(14-6-4-5-13(9-14)12(3)25)22-15-16(19-7-8-24)20-10-21-18(15)23/h4-6,9-11,24H,7-8H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone?
1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-8-yl]phenyl]ethanone is sourced from PubChem (CID 117082144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).