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

C27H31N6O2P — CID 44561828

IUPAC9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+
InChIKeyVWBZVMZFOBZQTD-OUKQBFOZSA-N
MW502.56 g/mol
LogP4.90
Rot. Bonds6

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

9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 44561828) has the molecular formula C27H31N6O2P and a molecular weight of 502.56 g/mol. Its IUPAC name is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine
PubChem CID44561828
Molecular FormulaC27H31N6O2P
Molecular Weight502.56 g/mol
Exact Mass502.22
IUPAC Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+
InChIKeyVWBZVMZFOBZQTD-OUKQBFOZSA-N
XLogP4.90
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-ylpurin-6-amine?
The IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine (CID 44561828) is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine is Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is VWBZVMZFOBZQTD-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+.
What are the key properties of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine?
9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 502.56 g/mol, XLogP of 4.90, 6 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-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 44561828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).