3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

C18H21N5O2 — CID 123894268

IUPAC3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C18H21N5O2/c24-14-8-4-7-13(9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12,24H,1-3,5-6,10H2,(H2,19,20,21,22,23)
InChIKeyCDKJLBQUZRPGRL-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.76
Rot. Bonds5

About 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol (PubChem CID 123894268) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
PubChem CID123894268
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C18H21N5O2/c24-14-8-4-7-13(9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12,24H,1-3,5-6,10H2,(H2,19,20,21,22,23)
InChIKeyCDKJLBQUZRPGRL-UHFFFAOYSA-N
XLogP3.76
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol?
The IUPAC name of 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol (CID 123894268) is 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol?
The canonical SMILES for 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol is Oc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1.
What is the InChIKey of 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol?
The InChIKey is CDKJLBQUZRPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-14-8-4-7-13(9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12,24H,1-3,5-6,10H2,(H2,19,20,21,22,23).
What are the key properties of 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol?
3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol has a molecular weight of 339.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol is sourced from PubChem (CID 123894268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).