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

C24H21N7O2 — CID 117087214

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3nccc4ccccc34)nc21
InChIInChI=1S/C24H21N7O2/c1-14(2)31-12-26-20-22(27-16-7-8-18-19(11-16)33-13-32-18)29-24(30-23(20)31)28-21-17-6-4-3-5-15(17)9-10-25-21/h3-12,14H,13H2,1-2H3,(H2,25,27,28,29,30)
InChIKeyZBOYPYUHLCSBLM-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.17
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 117087214) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
PubChem CID117087214
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3nccc4ccccc34)nc21
InChIInChI=1S/C24H21N7O2/c1-14(2)31-12-26-20-22(27-16-7-8-18-19(11-16)33-13-32-18)29-24(30-23(20)31)28-21-17-6-4-3-5-15(17)9-10-25-21/h3-12,14H,13H2,1-2H3,(H2,25,27,28,29,30)
InChIKeyZBOYPYUHLCSBLM-UHFFFAOYSA-N
XLogP5.17
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine (CID 117087214) is 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(Nc3ccc4c(c3)OCO4)nc(Nc3nccc4ccccc34)nc21.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is ZBOYPYUHLCSBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-14(2)31-12-26-20-22(27-16-7-8-18-19(11-16)33-13-32-18)29-24(30-23(20)31)28-21-17-6-4-3-5-15(17)9-10-25-21/h3-12,14H,13H2,1-2H3,(H2,25,27,28,29,30).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 439.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117087214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).