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

C23H21N7OS — CID 117079207

IUPAC6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C23H21N7OS/c1-2-6-19(7-3-1)31-11-10-25-21-20-22(30(16-27-20)18-8-12-32-15-18)29-23(28-21)26-14-17-5-4-9-24-13-17/h1-9,12-13,15-16H,10-11,14H2,(H2,25,26,28,29)
InChIKeyWCVVGDSQRRAPRR-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.38
Rot. Bonds9

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

6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117079207) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117079207
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C23H21N7OS/c1-2-6-19(7-3-1)31-11-10-25-21-20-22(30(16-27-20)18-8-12-32-15-18)29-23(28-21)26-14-17-5-4-9-24-13-17/h1-9,12-13,15-16H,10-11,14H2,(H2,25,26,28,29)
InChIKeyWCVVGDSQRRAPRR-UHFFFAOYSA-N
XLogP4.38
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117079207) is 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(OCCNc2nc(NCc3cccnc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is WCVVGDSQRRAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-2-6-19(7-3-1)31-11-10-25-21-20-22(30(16-27-20)18-8-12-32-15-18)29-23(28-21)26-14-17-5-4-9-24-13-17/h1-9,12-13,15-16H,10-11,14H2,(H2,25,26,28,29).
What are the key properties of 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 443.54 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-phenoxyethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117079207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).