6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine

C17H18N6O2 — CID 2155099

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
SMILESc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1
InChIInChI=1S/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21)
InChIKeyVODFSWQUANMLFB-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.40
Rot. Bonds3

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine (PubChem CID 2155099) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
PubChem CID2155099
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine
SMILESc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1
InChIInChI=1S/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21)
InChIKeyVODFSWQUANMLFB-UHFFFAOYSA-N
XLogP1.40
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine (CID 2155099) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine is c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2[nH]cnc2n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine?
The InChIKey is VODFSWQUANMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine has a molecular weight of 338.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7H-purine is sourced from PubChem (CID 2155099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).