9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine

C20H28N5O2P — CID 141447965

IUPAC9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
SMILESCCP(CC)Cc1ccc(Cn2cnc3c(N)nc(OCCOC)nc32)cc1
InChIInChI=1S/C20H28N5O2P/c1-4-28(5-2)13-16-8-6-15(7-9-16)12-25-14-22-17-18(21)23-20(24-19(17)25)27-11-10-26-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,21,23,24)
InChIKeyZHLUBKRUJDKMKL-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.50
Rot. Bonds10

About 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine

9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 141447965) has the molecular formula C20H28N5O2P and a molecular weight of 401.45 g/mol. Its IUPAC name is 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

Compound Name9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
PubChem CID141447965
Molecular FormulaC20H28N5O2P
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Name9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
SMILESCCP(CC)Cc1ccc(Cn2cnc3c(N)nc(OCCOC)nc32)cc1
InChIInChI=1S/C20H28N5O2P/c1-4-28(5-2)13-16-8-6-15(7-9-16)12-25-14-22-17-18(21)23-20(24-19(17)25)27-11-10-26-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,21,23,24)
InChIKeyZHLUBKRUJDKMKL-UHFFFAOYSA-N
XLogP3.50
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 159412447
CID 159412447
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
2-ethoxy-9-[(6-fluoro-3-pyridinyl)methyl]purin-6-amine
CID 138700825
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
CID 161355041
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87607118
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine (CID 141447965) is 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine is CCP(CC)Cc1ccc(Cn2cnc3c(N)nc(OCCOC)nc32)cc1.
What is the InChIKey of 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is ZHLUBKRUJDKMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O2P/c1-4-28(5-2)13-16-8-6-15(7-9-16)12-25-14-22-17-18(21)23-20(24-19(17)25)27-11-10-26-3/h6-9,14H,4-5,10-13H2,1-3H3,(H2,21,23,24).
What are the key properties of 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine?
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 401.45 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 141447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).