2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine

C25H30N5O3P — CID 170722651

IUPAC2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCCP(=O)(CC)c1nc(NCc2ccc(OC)cc2)c2ncn(Cc3ccc(OC)cc3)c2n1
InChIInChI=1S/C25H30N5O3P/c1-5-34(31,6-2)25-28-23(26-15-18-7-11-20(32-3)12-8-18)22-24(29-25)30(17-27-22)16-19-9-13-21(33-4)14-10-19/h7-14,17H,5-6,15-16H2,1-4H3,(H,26,28,29)
InChIKeyDVEBYVGGYGPQLW-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.53
Rot. Bonds10

About 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine

2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 170722651) has the molecular formula C25H30N5O3P and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID170722651
Molecular FormulaC25H30N5O3P
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCCP(=O)(CC)c1nc(NCc2ccc(OC)cc2)c2ncn(Cc3ccc(OC)cc3)c2n1
InChIInChI=1S/C25H30N5O3P/c1-5-34(31,6-2)25-28-23(26-15-18-7-11-20(32-3)12-8-18)22-24(29-25)30(17-27-22)16-19-9-13-21(33-4)14-10-19/h7-14,17H,5-6,15-16H2,1-4H3,(H,26,28,29)
InChIKeyDVEBYVGGYGPQLW-UHFFFAOYSA-N
XLogP4.53
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
CID 142640760
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-amine
CID 166683942
6-bromo-5-chloro-N-[(4-methoxyphenyl)methyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-amine
CID 178083288

Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine (CID 170722651) is 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine is CCP(=O)(CC)c1nc(NCc2ccc(OC)cc2)c2ncn(Cc3ccc(OC)cc3)c2n1.
What is the InChIKey of 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is DVEBYVGGYGPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O3P/c1-5-34(31,6-2)25-28-23(26-15-18-7-11-20(32-3)12-8-18)22-24(29-25)30(17-27-22)16-19-9-13-21(33-4)14-10-19/h7-14,17H,5-6,15-16H2,1-4H3,(H,26,28,29).
What are the key properties of 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 479.52 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 170722651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).