4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol

C21H20N4O2 — CID 171791650

IUPAC4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol
SMILESCC(C)Oc1ncnc2c1nc(-c1ccc(O)cc1)n2Cc1ccccc1
InChIInChI=1S/C21H20N4O2/c1-14(2)27-21-18-20(22-13-23-21)25(12-15-6-4-3-5-7-15)19(24-18)16-8-10-17(26)11-9-16/h3-11,13-14,26H,12H2,1-2H3
InChIKeyQVLWLZDWEQNFHS-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.03
Rot. Bonds5

About 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol

4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol (PubChem CID 171791650) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol.

Molecular Properties

Compound Name4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol
PubChem CID171791650
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol
SMILESCC(C)Oc1ncnc2c1nc(-c1ccc(O)cc1)n2Cc1ccccc1
InChIInChI=1S/C21H20N4O2/c1-14(2)27-21-18-20(22-13-23-21)25(12-15-6-4-3-5-7-15)19(24-18)16-8-10-17(26)11-9-16/h3-11,13-14,26H,12H2,1-2H3
InChIKeyQVLWLZDWEQNFHS-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(9-benzyl-6-chloropurin-8-yl)phenol
CID 171791694
9-benzyl-8-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-propan-2-yloxypurine
CID 171791944
9-benzyl-8-(4-methoxyphenyl)-6-phenylpurine
CID 101425056
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
8-phenyl-9-propan-2-yl-6-propoxypurine
CID 154718255
9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine
CID 171791862
1-(8-phenylpurin-9-yl)propan-2-amine
CID 82665271
1-benzyl-4,5-dichloro-2-(4-methylphenyl)imidazole
CID 45112125
3-benzyl-8-methyl-2-(4-methylphenyl)quinazolin-4-one
CID 175460267
2-(benzimidazol-1-yl)-9-benzyl-8-phenylpurine
CID 59705017
1-benzyl-2-(4-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 15073525

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol?
The IUPAC name of 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol (CID 171791650) is 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol.
What is the SMILES notation for 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol?
The canonical SMILES for 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol is CC(C)Oc1ncnc2c1nc(-c1ccc(O)cc1)n2Cc1ccccc1.
What is the InChIKey of 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol?
The InChIKey is QVLWLZDWEQNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14(2)27-21-18-20(22-13-23-21)25(12-15-6-4-3-5-7-15)19(24-18)16-8-10-17(26)11-9-16/h3-11,13-14,26H,12H2,1-2H3.
What are the key properties of 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol?
4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol has a molecular weight of 360.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzyl-6-propan-2-yloxypurin-8-yl)phenol is sourced from PubChem (CID 171791650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).