6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine

C19H18N8O2 — CID 117081222

IUPAC6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3cnccn3)nc21
InChIInChI=1S/C19H18N8O2/c1-11(2)27-9-22-16-17(23-12-3-4-13-14(7-12)29-10-28-13)25-19(26-18(16)27)24-15-8-20-5-6-21-15/h3-9,11H,10H2,1-2H3,(H2,21,23,24,25,26)
InChIKeyMZOPLZHKBXGUOA-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.41
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine

6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine (PubChem CID 117081222) has the molecular formula C19H18N8O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine
PubChem CID117081222
Molecular FormulaC19H18N8O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3cnccn3)nc21
InChIInChI=1S/C19H18N8O2/c1-11(2)27-9-22-16-17(23-12-3-4-13-14(7-12)29-10-28-13)25-19(26-18(16)27)24-15-8-20-5-6-21-15/h3-9,11H,10H2,1-2H3,(H2,21,23,24,25,26)
InChIKeyMZOPLZHKBXGUOA-UHFFFAOYSA-N
XLogP3.41
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine (CID 117081222) is 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3cnccn3)nc21.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine?
The InChIKey is MZOPLZHKBXGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2/c1-11(2)27-9-22-16-17(23-12-3-4-13-14(7-12)29-10-28-13)25-19(26-18(16)27)24-15-8-20-5-6-21-15/h3-9,11H,10H2,1-2H3,(H2,21,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine has a molecular weight of 390.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).