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

C23H31N7O2 — CID 117078903

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
SMILESCCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2C(C)C
InChIInChI=1S/C23H31N7O2/c1-4-7-24-21-20-22(30(14-25-20)16(2)3)27-23(26-21)29-10-8-28(9-11-29)13-17-5-6-18-19(12-17)32-15-31-18/h5-6,12,14,16H,4,7-11,13,15H2,1-3H3,(H,24,26,27)
InChIKeyNXAYASLOMJSCMR-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.28
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine (PubChem CID 117078903) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
PubChem CID117078903
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine
SMILESCCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2C(C)C
InChIInChI=1S/C23H31N7O2/c1-4-7-24-21-20-22(30(14-25-20)16(2)3)27-23(26-21)29-10-8-28(9-11-29)13-17-5-6-18-19(12-17)32-15-31-18/h5-6,12,14,16H,4,7-11,13,15H2,1-3H3,(H,24,26,27)
InChIKeyNXAYASLOMJSCMR-UHFFFAOYSA-N
XLogP3.28
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine with MolForge

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Related Compounds

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]-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
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
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]-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine (CID 117078903) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine is CCCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1ncn2C(C)C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine?
The InChIKey is NXAYASLOMJSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-4-7-24-21-20-22(30(14-25-20)16(2)3)27-23(26-21)29-10-8-28(9-11-29)13-17-5-6-18-19(12-17)32-15-31-18/h5-6,12,14,16H,4,7-11,13,15H2,1-3H3,(H,24,26,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-yl-N-propylpurin-6-amine has a molecular weight of 437.55 g/mol, XLogP of 3.28, 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]-9-propan-2-yl-N-propylpurin-6-amine is sourced from PubChem (CID 117078903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).