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

C23H20F3N5O2 — CID 25255957

IUPAC3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)17-6-4-15(5-7-17)13-31-14-27-20-19(16-2-1-3-18(32)12-16)28-22(29-21(20)31)30-8-10-33-11-9-30/h1-7,12,14,32H,8-11,13H2
InChIKeyVOFIHARLSUTTAU-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.10
Rot. Bonds4

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

3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol (PubChem CID 25255957) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol.

Molecular Properties

Compound Name3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
PubChem CID25255957
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)17-6-4-15(5-7-17)13-31-14-27-20-19(16-2-1-3-18(32)12-16)28-22(29-21(20)31)30-8-10-33-11-9-30/h1-7,12,14,32H,8-11,13H2
InChIKeyVOFIHARLSUTTAU-UHFFFAOYSA-N
XLogP4.10
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol?
The IUPAC name of 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol (CID 25255957) is 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol.
What is the SMILES notation for 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol?
The canonical SMILES for 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol?
The InChIKey is VOFIHARLSUTTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)17-6-4-15(5-7-17)13-31-14-27-20-19(16-2-1-3-18(32)12-16)28-22(29-21(20)31)30-8-10-33-11-9-30/h1-7,12,14,32H,8-11,13H2.
What are the key properties of 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol?
3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol has a molecular weight of 455.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol is sourced from PubChem (CID 25255957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).