9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine

C19H21F3N6 — CID 163344774

IUPAC9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine
SMILESCCn1cnc2c(N3CCN(Cc4ccccc4C(F)(F)F)CC3)ncnc21
InChIInChI=1S/C19H21F3N6/c1-2-27-13-25-16-17(27)23-12-24-18(16)28-9-7-26(8-10-28)11-14-5-3-4-6-15(14)19(20,21)22/h3-6,12-13H,2,7-11H2,1H3
InChIKeyADQVXFDEXRMMTJ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.19
Rot. Bonds4

About 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine

9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine (PubChem CID 163344774) has the molecular formula C19H21F3N6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine
PubChem CID163344774
Molecular FormulaC19H21F3N6
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC Name9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine
SMILESCCn1cnc2c(N3CCN(Cc4ccccc4C(F)(F)F)CC3)ncnc21
InChIInChI=1S/C19H21F3N6/c1-2-27-13-25-16-17(27)23-12-24-18(16)28-9-7-26(8-10-28)11-14-5-3-4-6-15(14)19(20,21)22/h3-6,12-13H,2,7-11H2,1H3
InChIKeyADQVXFDEXRMMTJ-UHFFFAOYSA-N
XLogP3.19
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine?
The IUPAC name of 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine (CID 163344774) is 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine.
What is the SMILES notation for 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine?
The canonical SMILES for 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine is CCn1cnc2c(N3CCN(Cc4ccccc4C(F)(F)F)CC3)ncnc21.
What is the InChIKey of 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine?
The InChIKey is ADQVXFDEXRMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6/c1-2-27-13-25-16-17(27)23-12-24-18(16)28-9-7-26(8-10-28)11-14-5-3-4-6-15(14)19(20,21)22/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine?
9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine has a molecular weight of 390.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]purine is sourced from PubChem (CID 163344774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).