[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol

C21H20N4O2 — CID 177428037

IUPAC[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol
SMILESCC(C)n1cnc2c(-c3ccc(Oc4ccccc4)cc3CO)ncnc21
InChIInChI=1S/C21H20N4O2/c1-14(2)25-13-24-20-19(22-12-23-21(20)25)18-9-8-17(10-15(18)11-26)27-16-6-4-3-5-7-16/h3-10,12-14,26H,11H2,1-2H3
InChIKeyKXGWLGJFLYPZPC-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.36
Rot. Bonds5

About [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol

[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol (PubChem CID 177428037) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol.

Molecular Properties

Compound Name[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol
PubChem CID177428037
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol
SMILESCC(C)n1cnc2c(-c3ccc(Oc4ccccc4)cc3CO)ncnc21
InChIInChI=1S/C21H20N4O2/c1-14(2)25-13-24-20-19(22-12-23-21(20)25)18-9-8-17(10-15(18)11-26)27-16-6-4-3-5-7-16/h3-10,12-14,26H,11H2,1-2H3
InChIKeyKXGWLGJFLYPZPC-UHFFFAOYSA-N
XLogP4.36
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
CID 54165380
[5-methoxy-2-(4-phenoxy-2-pyridinyl)phenyl]methanol
CID 58401719
5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile
CID 154717869
1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90002567
6-benzylsulfanyl-9-propan-2-ylpurine
CID 71424669
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine
CID 139188676
3-(2-fluoro-4-phenoxyphenyl)-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 141348836
6-(3-tert-butyl-4-methylphenyl)-9-propan-2-ylpurine
CID 154717366
[4-hydroxy-3-(6-phenylpurin-9-yl)butoxy]methylphosphonic acid
CID 11153144
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770

Frequently Asked Questions

What is the IUPAC name of [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol?
The IUPAC name of [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol (CID 177428037) is [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol.
What is the SMILES notation for [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol?
The canonical SMILES for [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol is CC(C)n1cnc2c(-c3ccc(Oc4ccccc4)cc3CO)ncnc21.
What is the InChIKey of [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol?
The InChIKey is KXGWLGJFLYPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14(2)25-13-24-20-19(22-12-23-21(20)25)18-9-8-17(10-15(18)11-26)27-16-6-4-3-5-7-16/h3-10,12-14,26H,11H2,1-2H3.
What are the key properties of [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol?
[5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol has a molecular weight of 360.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenoxy-2-(9-propan-2-ylpurin-6-yl)phenyl]methanol is sourced from PubChem (CID 177428037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).