6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

C25H19N7S — CID 117082502

IUPAC6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H19N7S/c1-2-5-17(6-3-1)14-27-23-22-24(32(16-28-22)20-10-12-33-15-20)31-25(30-23)29-19-8-9-21-18(13-19)7-4-11-26-21/h1-13,15-16H,14H2,(H2,27,29,30,31)
InChIKeyKATRPLNFJJGCMO-UHFFFAOYSA-N
MW449.54 g/mol
LogP5.78
Rot. Bonds6

About 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117082502) has the molecular formula C25H19N7S and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117082502
Molecular FormulaC25H19N7S
Molecular Weight449.54 g/mol
Exact Mass449.14
IUPAC Name6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H19N7S/c1-2-5-17(6-3-1)14-27-23-22-24(32(16-28-22)20-10-12-33-15-20)31-25(30-23)29-19-8-9-21-18(13-19)7-4-11-26-21/h1-13,15-16H,14H2,(H2,27,29,30,31)
InChIKeyKATRPLNFJJGCMO-UHFFFAOYSA-N
XLogP5.78
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117082502) is 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is KATRPLNFJJGCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7S/c1-2-5-17(6-3-1)14-27-23-22-24(32(16-28-22)20-10-12-33-15-20)31-25(30-23)29-19-8-9-21-18(13-19)7-4-11-26-21/h1-13,15-16H,14H2,(H2,27,29,30,31).
What are the key properties of 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 449.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117082502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).