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

C28H28F3N7O2 — CID 117080664

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C28H28F3N7O2/c29-28(30,31)20-4-1-18(2-5-20)15-38-16-32-24-25(33-21-6-7-21)34-27(35-26(24)38)37-11-9-36(10-12-37)14-19-3-8-22-23(13-19)40-17-39-22/h1-5,8,13,16,21H,6-7,9-12,14-15,17H2,(H,33,34,35)
InChIKeyOCSPJEOVUHAANL-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.52
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117080664) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117080664
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C28H28F3N7O2/c29-28(30,31)20-4-1-18(2-5-20)15-38-16-32-24-25(33-21-6-7-21)34-27(35-26(24)38)37-11-9-36(10-12-37)14-19-3-8-22-23(13-19)40-17-39-22/h1-5,8,13,16,21H,6-7,9-12,14-15,17H2,(H,33,34,35)
InChIKeyOCSPJEOVUHAANL-UHFFFAOYSA-N
XLogP4.52
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.52
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]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117080664) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-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-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NC4CC4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is OCSPJEOVUHAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c29-28(30,31)20-4-1-18(2-5-20)15-38-16-32-24-25(33-21-6-7-21)34-27(35-26(24)38)37-11-9-36(10-12-37)14-19-3-8-22-23(13-19)40-17-39-22/h1-5,8,13,16,21H,6-7,9-12,14-15,17H2,(H,33,34,35).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 551.57 g/mol, XLogP of 4.52, 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]-N-cyclopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).