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

C28H30F3N7O2 — CID 117079238

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N7O2/c1-2-9-32-25-24-26(38(17-33-24)16-19-3-6-21(7-4-19)28(29,30)31)35-27(34-25)37-12-10-36(11-13-37)15-20-5-8-22-23(14-20)40-18-39-22/h3-8,14,17H,2,9-13,15-16,18H2,1H3,(H,32,34,35)
InChIKeyMFZRELQGEGYTRG-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.77
Rot. Bonds8

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117079238) 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]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117079238
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N7O2/c1-2-9-32-25-24-26(38(17-33-24)16-19-3-6-21(7-4-19)28(29,30)31)35-27(34-25)37-12-10-36(11-13-37)15-20-5-8-22-23(14-20)40-18-39-22/h3-8,14,17H,2,9-13,15-16,18H2,1H3,(H,32,34,35)
InChIKeyMFZRELQGEGYTRG-UHFFFAOYSA-N
XLogP4.77
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117079238) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is CCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is MFZRELQGEGYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-2-9-32-25-24-26(38(17-33-24)16-19-3-6-21(7-4-19)28(29,30)31)35-27(34-25)37-12-10-36(11-13-37)15-20-5-8-22-23(14-20)40-18-39-22/h3-8,14,17H,2,9-13,15-16,18H2,1H3,(H,32,34,35).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 553.59 g/mol, XLogP of 4.77, 8 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]-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117079238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).