3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol

C22H20FN5O2 — CID 25255554

IUPAC3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
SMILESOc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C22H20FN5O2/c23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15/h1-5,10-12,14,29H,6-9,13H2
InChIKeyYGTLUVPADYYCMK-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.22
Rot. Bonds4

About 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol

3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol (PubChem CID 25255554) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol.

Molecular Properties

Compound Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
PubChem CID25255554
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
SMILESOc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C22H20FN5O2/c23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15/h1-5,10-12,14,29H,6-9,13H2
InChIKeyYGTLUVPADYYCMK-UHFFFAOYSA-N
XLogP3.22
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol?
The IUPAC name of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol (CID 25255554) is 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol.
What is the SMILES notation for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol?
The canonical SMILES for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol is Oc1cc(F)cc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)c1.
What is the InChIKey of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol?
The InChIKey is YGTLUVPADYYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-17-10-16(11-18(29)12-17)19-20-21(26-22(25-19)27-6-8-30-9-7-27)28(14-24-20)13-15-4-2-1-3-5-15/h1-5,10-12,14,29H,6-9,13H2.
What are the key properties of 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol?
3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol has a molecular weight of 405.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol is sourced from PubChem (CID 25255554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).