9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine

C28H27N6O2P — CID 44561869

IUPAC9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(Oc3cccnc3)nc21
InChIInChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
InChIKeyMCXANZUXLRCMDM-JQIJEIRASA-N
MW510.54 g/mol
LogP6.25
Rot. Bonds7

About 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine

9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine (PubChem CID 44561869) has the molecular formula C28H27N6O2P and a molecular weight of 510.54 g/mol. Its IUPAC name is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine.

Molecular Properties

Compound Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine
PubChem CID44561869
Molecular FormulaC28H27N6O2P
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(Oc3cccnc3)nc21
InChIInChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
InChIKeyMCXANZUXLRCMDM-JQIJEIRASA-N
XLogP6.25
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 56.25
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-pyridin-3-yloxypurin-6-amine?
The IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine (CID 44561869) is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine.
What is the SMILES notation for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine?
The canonical SMILES for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine is Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(Oc3cccnc3)nc21.
What is the InChIKey of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine?
The InChIKey is MCXANZUXLRCMDM-JQIJEIRASA-N. The full InChI is InChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+.
What are the key properties of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine?
9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine has a molecular weight of 510.54 g/mol, XLogP of 6.25, 7 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-pyridin-3-yloxypurin-6-amine is sourced from PubChem (CID 44561869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).