1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone

C21H25N5O2 — CID 117083873

IUPAC1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCCO)c3ncn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C21H25N5O2/c1-14(28)15-6-5-7-16(12-15)19-24-20(22-10-11-27)18-21(25-19)26(13-23-18)17-8-3-2-4-9-17/h5-7,12-13,17,27H,2-4,8-11H2,1H3,(H,22,24,25)
InChIKeyAVSGRPXCLDYUBS-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.61
Rot. Bonds6

About 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone

1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone (PubChem CID 117083873) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone
PubChem CID117083873
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCCO)c3ncn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C21H25N5O2/c1-14(28)15-6-5-7-16(12-15)19-24-20(22-10-11-27)18-21(25-19)26(13-23-18)17-8-3-2-4-9-17/h5-7,12-13,17,27H,2-4,8-11H2,1H3,(H,22,24,25)
InChIKeyAVSGRPXCLDYUBS-UHFFFAOYSA-N
XLogP3.61
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone (CID 117083873) is 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCCO)c3ncn(C4CCCCC4)c3n2)c1.
What is the InChIKey of 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone?
The InChIKey is AVSGRPXCLDYUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(28)15-6-5-7-16(12-15)19-24-20(22-10-11-27)18-21(25-19)26(13-23-18)17-8-3-2-4-9-17/h5-7,12-13,17,27H,2-4,8-11H2,1H3,(H,22,24,25).
What are the key properties of 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone?
1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-cyclohexyl-6-(2-hydroxyethylamino)purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117083873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).