2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine

C26H21N7OS — CID 117084840

IUPAC2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H21N7OS/c1-2-7-20(8-3-1)34-14-13-28-24-22-25(33(17-29-22)19-11-15-35-16-19)32-26(31-24)30-23-21-9-5-4-6-18(21)10-12-27-23/h1-12,15-17H,13-14H2,(H2,27,28,30,31,32)
InChIKeyXAXXVZVDQSENKS-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.66
Rot. Bonds8

About 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine

2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117084840) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117084840
Molecular FormulaC26H21N7OS
Molecular Weight479.57 g/mol
Exact Mass479.15
IUPAC Name2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C26H21N7OS/c1-2-7-20(8-3-1)34-14-13-28-24-22-25(33(17-29-22)19-11-15-35-16-19)32-26(31-24)30-23-21-9-5-4-6-18(21)10-12-27-23/h1-12,15-17H,13-14H2,(H2,27,28,30,31,32)
InChIKeyXAXXVZVDQSENKS-UHFFFAOYSA-N
XLogP5.66
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.66
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 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117084840) is 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine is c1ccc(OCCNc2nc(Nc3nccc4ccccc34)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is XAXXVZVDQSENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7OS/c1-2-7-20(8-3-1)34-14-13-28-24-22-25(33(17-29-22)19-11-15-35-16-19)32-26(31-24)30-23-21-9-5-4-6-18(21)10-12-27-23/h1-12,15-17H,13-14H2,(H2,27,28,30,31,32).
What are the key properties of 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine?
2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 479.57 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-1-yl-6-N-(2-phenoxyethyl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).