3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol

C42H30F10N8O2 — CID 158991081

IUPAC3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol
SMILESCC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F.CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)nc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H14F6N4O.C21H16F4N4O/c1-9(2)19-29-16-8-28-18(10-3-4-13(22)12(5-10)21(25,26)27)30-20(16)31(19)17-14(23)6-11(32)7-15(17)24;1-11(2)19-27-16-10-26-18(12-4-3-5-13(8-12)21(23,24)25)28-20(16)29(19)17-7-6-14(30)9-15(17)22/h3-9,32H,1-2H3;3-11,30H,1-2H3
InChIKeyJQDZOZUBODLDNG-UHFFFAOYSA-N
MW868.74 g/mol
LogP11.22
Rot. Bonds6

About 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol

3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol (PubChem CID 158991081) has the molecular formula C42H30F10N8O2 and a molecular weight of 868.74 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol
PubChem CID158991081
Molecular FormulaC42H30F10N8O2
Molecular Weight868.74 g/mol
Exact Mass868.23
IUPAC Name3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol
SMILESCC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F.CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)nc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H14F6N4O.C21H16F4N4O/c1-9(2)19-29-16-8-28-18(10-3-4-13(22)12(5-10)21(25,26)27)30-20(16)31(19)17-14(23)6-11(32)7-15(17)24;1-11(2)19-27-16-10-26-18(12-4-3-5-13(8-12)21(23,24)25)28-20(16)29(19)17-7-6-14(30)9-15(17)22/h3-9,32H,1-2H3;3-11,30H,1-2H3
InChIKeyJQDZOZUBODLDNG-UHFFFAOYSA-N
XLogP11.22
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.74
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol?
The IUPAC name of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol (CID 158991081) is 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol?
The canonical SMILES for 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol is CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F.CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)nc2n1-c1ccc(O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol?
The InChIKey is JQDZOZUBODLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O.C21H16F4N4O/c1-9(2)19-29-16-8-28-18(10-3-4-13(22)12(5-10)21(25,26)27)30-20(16)31(19)17-14(23)6-11(32)7-15(17)24;1-11(2)19-27-16-10-26-18(12-4-3-5-13(8-12)21(23,24)25)28-20(16)29(19)17-7-6-14(30)9-15(17)22/h3-9,32H,1-2H3;3-11,30H,1-2H3.
What are the key properties of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol?
3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol has a molecular weight of 868.74 g/mol, XLogP of 11.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol;3-fluoro-4-[8-propan-2-yl-2-[3-(trifluoromethyl)phenyl]purin-9-yl]phenol is sourced from PubChem (CID 158991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).