4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol

C22H21F3N6O — CID 46215699

IUPAC4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H21F3N6O/c1-13(2)31-12-28-18-20(27-8-7-14-3-5-17(32)6-4-14)29-19(30-21(18)31)15-9-16(11-26-10-15)22(23,24)25/h3-6,9-13,32H,7-8H2,1-2H3,(H,27,29,30)
InChIKeyQPBZYFNSTKWXTD-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.85
Rot. Bonds6

About 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 46215699) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol
PubChem CID46215699
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H21F3N6O/c1-13(2)31-12-28-18-20(27-8-7-14-3-5-17(32)6-4-14)29-19(30-21(18)31)15-9-16(11-26-10-15)22(23,24)25/h3-6,9-13,32H,7-8H2,1-2H3,(H,27,29,30)
InChIKeyQPBZYFNSTKWXTD-UHFFFAOYSA-N
XLogP4.85
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol (CID 46215699) is 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncc(C(F)(F)F)c3)nc21.
What is the InChIKey of 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is QPBZYFNSTKWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13(2)31-12-28-18-20(27-8-7-14-3-5-17(32)6-4-14)29-19(30-21(18)31)15-9-16(11-26-10-15)22(23,24)25/h3-6,9-13,32H,7-8H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 442.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[9-propan-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 46215699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).