9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine

C26H30N5O3P — CID 44561867

IUPAC9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine
SMILESCOCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIInChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
InChIKeyPXEXUKNUARXICD-BUHFOSPRSA-N
MW491.53 g/mol
LogP5.09
Rot. Bonds9

About 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine

9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 44561867) has the molecular formula C26H30N5O3P and a molecular weight of 491.53 g/mol. Its IUPAC name is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

Compound Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine
PubChem CID44561867
Molecular FormulaC26H30N5O3P
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine
SMILESCOCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1
InChIInChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
InChIKeyPXEXUKNUARXICD-BUHFOSPRSA-N
XLogP5.09
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine (CID 44561867) is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine is COCCOc1nc(Nc2ccc(P(C)(C)=O)cc2)c2ncn(/C=C/c3c(C)cccc3C)c2n1.
What is the InChIKey of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is PXEXUKNUARXICD-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+.
What are the key properties of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine?
9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 491.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 44561867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).