6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

C24H18N8S — CID 117089244

IUPAC6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cncc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C24H18N8S/c1-3-16(12-25-8-1)13-27-22-21-23(32(15-28-21)19-7-10-33-14-19)31-24(30-22)29-18-5-6-20-17(11-18)4-2-9-26-20/h1-12,14-15H,13H2,(H2,27,29,30,31)
InChIKeyQXERHRBNXBEROV-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.18
Rot. Bonds6

About 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine

6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117089244) has the molecular formula C24H18N8S and a molecular weight of 450.53 g/mol. Its IUPAC name is 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117089244
Molecular FormulaC24H18N8S
Molecular Weight450.53 g/mol
Exact Mass450.14
IUPAC Name6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cncc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C24H18N8S/c1-3-16(12-25-8-1)13-27-22-21-23(32(15-28-21)19-7-10-33-14-19)31-24(30-22)29-18-5-6-20-17(11-18)4-2-9-26-20/h1-12,14-15H,13H2,(H2,27,29,30,31)
InChIKeyQXERHRBNXBEROV-UHFFFAOYSA-N
XLogP5.18
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117089244) is 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is c1cncc(CNc2nc(Nc3ccc4ncccc4c3)nc3c2ncn3-c2ccsc2)c1.
What is the InChIKey of 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is QXERHRBNXBEROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8S/c1-3-16(12-25-8-1)13-27-22-21-23(32(15-28-21)19-7-10-33-14-19)31-24(30-22)29-18-5-6-20-17(11-18)4-2-9-26-20/h1-12,14-15H,13H2,(H2,27,29,30,31).
What are the key properties of 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 450.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117089244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).