9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine

C26H26N6O2 — CID 6445218

IUPAC9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine
SMILESC(=C/c1ccccc1)\CN1CCN(c2ncnc3c2ncn3Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N6O2/c1-2-5-20(6-3-1)7-4-10-30-11-13-31(14-12-30)25-24-26(28-17-27-25)32(18-29-24)16-21-8-9-22-23(15-21)34-19-33-22/h1-9,15,17-18H,10-14,16,19H2/b7-4+
InChIKeyASOWSXKPSNEIGI-QPJJXVBHSA-N
MW454.53 g/mol
LogP3.44
Rot. Bonds6

About 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine

9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine (PubChem CID 6445218) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine
PubChem CID6445218
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine
SMILESC(=C/c1ccccc1)\CN1CCN(c2ncnc3c2ncn3Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N6O2/c1-2-5-20(6-3-1)7-4-10-30-11-13-31(14-12-30)25-24-26(28-17-27-25)32(18-29-24)16-21-8-9-22-23(15-21)34-19-33-22/h1-9,15,17-18H,10-14,16,19H2/b7-4+
InChIKeyASOWSXKPSNEIGI-QPJJXVBHSA-N
XLogP3.44
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine?
The IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine (CID 6445218) is 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine.
What is the SMILES notation for 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine?
The canonical SMILES for 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine is C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2ncn3Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine?
The InChIKey is ASOWSXKPSNEIGI-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-5-20(6-3-1)7-4-10-30-11-13-31(14-12-30)25-24-26(28-17-27-25)32(18-29-24)16-21-8-9-22-23(15-21)34-19-33-22/h1-9,15,17-18H,10-14,16,19H2/b7-4+.
What are the key properties of 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine?
9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine has a molecular weight of 454.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine is sourced from PubChem (CID 6445218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).