2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H30F3N7O2 — CID 117084574

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C28H30F3N7O2/c1-18(2)38-16-33-24-25(32-14-19-4-3-5-21(12-19)28(29,30)31)34-27(35-26(24)38)37-10-8-36(9-11-37)15-20-6-7-22-23(13-20)40-17-39-22/h3-7,12-13,16,18H,8-11,14-15,17H2,1-2H3,(H,32,34,35)
InChIKeyQRQOZDRHZLWPHK-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.09
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084574) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084574
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C28H30F3N7O2/c1-18(2)38-16-33-24-25(32-14-19-4-3-5-21(12-19)28(29,30)31)34-27(35-26(24)38)37-10-8-36(9-11-37)15-20-6-7-22-23(13-20)40-17-39-22/h3-7,12-13,16,18H,8-11,14-15,17H2,1-2H3,(H,32,34,35)
InChIKeyQRQOZDRHZLWPHK-UHFFFAOYSA-N
XLogP5.09
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084574) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is QRQOZDRHZLWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-18(2)38-16-33-24-25(32-14-19-4-3-5-21(12-19)28(29,30)31)34-27(35-26(24)38)37-10-8-36(9-11-37)15-20-6-7-22-23(13-20)40-17-39-22/h3-7,12-13,16,18H,8-11,14-15,17H2,1-2H3,(H,32,34,35).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 553.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).