3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

C22H20FN5O2 — CID 25255752

IUPAC3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(F)c2)c1
InChIInChI=1S/C22H20FN5O2/c23-17-5-1-3-15(11-17)13-28-14-24-20-19(16-4-2-6-18(29)12-16)25-22(26-21(20)28)27-7-9-30-10-8-27/h1-6,11-12,14,29H,7-10,13H2
InChIKeyKNHUBPKLEWXLSL-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.22
Rot. Bonds4

About 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25255752) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25255752
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(F)c2)c1
InChIInChI=1S/C22H20FN5O2/c23-17-5-1-3-15(11-17)13-28-14-24-20-19(16-4-2-6-18(29)12-16)25-22(26-21(20)28)27-7-9-30-10-8-27/h1-6,11-12,14,29H,7-10,13H2
InChIKeyKNHUBPKLEWXLSL-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-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 25255752) is 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(F)c2)c1.
What is the InChIKey of 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is KNHUBPKLEWXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-17-5-1-3-15(11-17)13-28-14-24-20-19(16-4-2-6-18(29)12-16)25-22(26-21(20)28)27-7-9-30-10-8-27/h1-6,11-12,14,29H,7-10,13H2.
What are the key properties of 3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol 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-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25255752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).