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

C21H14F6N4O — CID 135227303

IUPAC3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol
SMILESCC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H14F6N4O/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/h3-9,32H,1-2H3
InChIKeyHKJFSIZRCUFPDY-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.75
Rot. Bonds3

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

3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol (PubChem CID 135227303) has the molecular formula C21H14F6N4O and a molecular weight of 452.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol
PubChem CID135227303
Molecular FormulaC21H14F6N4O
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC Name3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol
SMILESCC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H14F6N4O/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/h3-9,32H,1-2H3
InChIKeyHKJFSIZRCUFPDY-UHFFFAOYSA-N
XLogP5.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol (CID 135227303) is 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-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?
The canonical SMILES for 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol is CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)nc2n1-c1c(F)cc(O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol?
The InChIKey is HKJFSIZRCUFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O/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/h3-9,32H,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?
3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol has a molecular weight of 452.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 135227303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).