2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol

C22H29N7O3 — CID 117079843

IUPAC2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCCO)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C22H29N7O3/c1-15(2)29-13-24-19-20(23-5-10-30)25-22(26-21(19)29)28-8-6-27(7-9-28)12-16-3-4-17-18(11-16)32-14-31-17/h3-4,11,13,15,30H,5-10,12,14H2,1-2H3,(H,23,25,26)
InChIKeyMOVJFEJNWJAGOC-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.86
Rot. Bonds7

About 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol

2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol (PubChem CID 117079843) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
PubChem CID117079843
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCCO)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C22H29N7O3/c1-15(2)29-13-24-19-20(23-5-10-30)25-22(26-21(19)29)28-8-6-27(7-9-28)12-16-3-4-17-18(11-16)32-14-31-17/h3-4,11,13,15,30H,5-10,12,14H2,1-2H3,(H,23,25,26)
InChIKeyMOVJFEJNWJAGOC-UHFFFAOYSA-N
XLogP1.86
TPSA100.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
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
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081503
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)pteridin-4-amine
CID 51699978
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
CID 10960266
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-[2-[di(propan-2-yl)amino]ethyl]-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 117088419
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
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
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol (CID 117079843) is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol is CC(C)n1cnc2c(NCCO)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol?
The InChIKey is MOVJFEJNWJAGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-15(2)29-13-24-19-20(23-5-10-30)25-22(26-21(19)29)28-8-6-27(7-9-28)12-16-3-4-17-18(11-16)32-14-31-17/h3-4,11,13,15,30H,5-10,12,14H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol?
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol has a molecular weight of 439.52 g/mol, XLogP of 1.86, 7 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-propan-2-ylpurin-6-yl]amino]ethanol is sourced from PubChem (CID 117079843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).