1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone

C20H23N5O2 — CID 5329569

IUPAC1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25)
InChIKeyFOHASMFFKOFDCL-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone

1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone (PubChem CID 5329569) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone
PubChem CID5329569
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25)
InChIKeyFOHASMFFKOFDCL-UHFFFAOYSA-N
XLogP4.26
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone (CID 5329569) is 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone?
The InChIKey is FOHASMFFKOFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone?
1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone has a molecular weight of 365.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 5329569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).