1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone

C22H26F3N7O — CID 155566165

IUPAC1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C22H26F3N7O/c1-14(2)32-13-27-18-19(26-12-16-5-4-6-17(11-16)22(23,24)25)28-21(29-20(18)32)31-9-7-30(8-10-31)15(3)33/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28,29)
InChIKeyYZIHFXDSUGZLOJ-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone

1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone (PubChem CID 155566165) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone
PubChem CID155566165
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C22H26F3N7O/c1-14(2)32-13-27-18-19(26-12-16-5-4-6-17(11-16)22(23,24)25)28-21(29-20(18)32)31-9-7-30(8-10-31)15(3)33/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28,29)
InChIKeyYZIHFXDSUGZLOJ-UHFFFAOYSA-N
XLogP3.71
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone (CID 155566165) is 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is YZIHFXDSUGZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-14(2)32-13-27-18-19(26-12-16-5-4-6-17(11-16)22(23,24)25)28-21(29-20(18)32)31-9-7-30(8-10-31)15(3)33/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,26,28,29).
What are the key properties of 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone?
1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 461.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155566165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).