2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine

C27H31N7O2 — CID 117081191

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C27H31N7O2/c1-19(2)34-17-29-24-25(28-15-20-6-4-3-5-7-20)30-27(31-26(24)34)33-12-10-32(11-13-33)16-21-8-9-22-23(14-21)36-18-35-22/h3-9,14,17,19H,10-13,15-16,18H2,1-2H3,(H,28,30,31)
InChIKeyFAFXBBRVONSUCW-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.07
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine (PubChem CID 117081191) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
PubChem CID117081191
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C27H31N7O2/c1-19(2)34-17-29-24-25(28-15-20-6-4-3-5-7-20)30-27(31-26(24)34)33-12-10-32(11-13-33)16-21-8-9-22-23(14-21)36-18-35-22/h3-9,14,17,19H,10-13,15-16,18H2,1-2H3,(H,28,30,31)
InChIKeyFAFXBBRVONSUCW-UHFFFAOYSA-N
XLogP4.07
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-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

Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
CID 117078903
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117079843
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-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081503
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
CID 10960266
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080377
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine (CID 117081191) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine?
The InChIKey is FAFXBBRVONSUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-19(2)34-17-29-24-25(28-15-20-6-4-3-5-7-20)30-27(31-26(24)34)33-12-10-32(11-13-33)16-21-8-9-22-23(14-21)36-18-35-22/h3-9,14,17,19H,10-13,15-16,18H2,1-2H3,(H,28,30,31).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine has a molecular weight of 485.59 g/mol, XLogP of 4.07, 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-benzyl-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117081191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).