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

C27H28F3N7O3 — CID 117081503

IUPAC2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-32-23-24(31-7-12-38)33-26(34-25(23)37)36-10-8-35(9-11-36)14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16,38H,7-12,14-15,17H2,(H,31,33,34)
InChIKeyOEDCROQWJKRXEI-UHFFFAOYSA-N
MW555.56 g/mol
LogP3.35
Rot. Bonds8

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

2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (PubChem CID 117081503) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
PubChem CID117081503
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-32-23-24(31-7-12-38)33-26(34-25(23)37)36-10-8-35(9-11-36)14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16,38H,7-12,14-15,17H2,(H,31,33,34)
InChIKeyOEDCROQWJKRXEI-UHFFFAOYSA-N
XLogP3.35
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117081798
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117079843
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
1-[3-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082932
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081666
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117086112

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (CID 117081503) is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is OCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The InChIKey is OEDCROQWJKRXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-32-23-24(31-7-12-38)33-26(34-25(23)37)36-10-8-35(9-11-36)14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16,38H,7-12,14-15,17H2,(H,31,33,34).
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol has a molecular weight of 555.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is sourced from PubChem (CID 117081503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).