6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine

C27H19N7O2 — CID 117082167

IUPAC6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
SMILESc1ccc(-n2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C27H19N7O2/c1-2-6-20(7-3-1)34-15-29-24-25(30-19-9-11-22-23(14-19)36-16-35-22)32-27(33-26(24)34)31-18-8-10-21-17(13-18)5-4-12-28-21/h1-15H,16H2,(H2,30,31,32,33)
InChIKeyDXDBHGGMRNNBPO-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.58
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine (PubChem CID 117082167) has the molecular formula C27H19N7O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
PubChem CID117082167
Molecular FormulaC27H19N7O2
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
SMILESc1ccc(-n2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C27H19N7O2/c1-2-6-20(7-3-1)34-15-29-24-25(30-19-9-11-22-23(14-19)36-16-35-22)32-27(33-26(24)34)31-18-8-10-21-17(13-18)5-4-12-28-21/h1-15H,16H2,(H2,30,31,32,33)
InChIKeyDXDBHGGMRNNBPO-UHFFFAOYSA-N
XLogP5.58
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.58
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)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine (CID 117082167) is 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine is c1ccc(-n2cnc3c(Nc4ccc5c(c4)OCO5)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine?
The InChIKey is DXDBHGGMRNNBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O2/c1-2-6-20(7-3-1)34-15-29-24-25(30-19-9-11-22-23(14-19)36-16-35-22)32-27(33-26(24)34)31-18-8-10-21-17(13-18)5-4-12-28-21/h1-15H,16H2,(H2,30,31,32,33).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine has a molecular weight of 473.50 g/mol, XLogP of 5.58, 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)-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine is sourced from PubChem (CID 117082167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).