3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol

C23H20F3N5O3 — CID 25255655

IUPAC3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-6,11-12,14,32H,7-10,13H2
InChIKeyWBAPIZBZFJFDRL-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.98
Rot. Bonds5

About 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol

3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol (PubChem CID 25255655) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol.

Molecular Properties

Compound Name3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
PubChem CID25255655
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-6,11-12,14,32H,7-10,13H2
InChIKeyWBAPIZBZFJFDRL-UHFFFAOYSA-N
XLogP3.98
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol?
The IUPAC name of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol (CID 25255655) is 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol.
What is the SMILES notation for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol?
The canonical SMILES for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol?
The InChIKey is WBAPIZBZFJFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-6,11-12,14,32H,7-10,13H2.
What are the key properties of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol?
3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol has a molecular weight of 471.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol is sourced from PubChem (CID 25255655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).