2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate

C15H14ClN5O2 — CID 58285303

IUPAC2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(Cl)nc21
InChIInChI=1S/C15H14ClN5O2/c1-9(22)23-7-6-21-8-18-13-12(19-15(16)20-14(13)21)10-2-4-11(17)5-3-10/h2-5,8H,6-7,17H2,1H3
InChIKeyCRIJFASDXZAZEQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.29
Rot. Bonds4

About 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate

2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate (PubChem CID 58285303) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate
PubChem CID58285303
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(Cl)nc21
InChIInChI=1S/C15H14ClN5O2/c1-9(22)23-7-6-21-8-18-13-12(19-15(16)20-14(13)21)10-2-4-11(17)5-3-10/h2-5,8H,6-7,17H2,1H3
InChIKeyCRIJFASDXZAZEQ-UHFFFAOYSA-N
XLogP2.29
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
CID 10201091
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
2-[2-[2-[2-(2,6-dichloropurin-9-yl)ethoxy]ethoxy]ethoxy]ethanol
CID 155689585
2-[[2-chloro-6-(furan-2-yl)purin-9-yl]methoxy]ethyl-trimethylsilane
CID 59835019
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
4-[9-methyl-2-(3-methylpyrazol-1-yl)purin-6-yl]aniline
CID 145481380
[6-amino-5-(4-chlorophenyl)-1-methylpyrazolo[4,5-b]pyrazin-3-yl]methyl acetate
CID 23908515
5-(9-butan-2-yl-2-chloropurin-6-yl)pyridin-2-amine
CID 87179929
9-(3-bromopropyl)-2-chloro-6-methoxypurine
CID 87244085
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
6-(1-butylbenzimidazol-5-yl)-2-chloro-9-methylpurine
CID 89304381

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate (CID 58285303) is 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate is CC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(Cl)nc21.
What is the InChIKey of 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate?
The InChIKey is CRIJFASDXZAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-9(22)23-7-6-21-8-18-13-12(19-15(16)20-14(13)21)10-2-4-11(17)5-3-10/h2-5,8H,6-7,17H2,1H3.
What are the key properties of 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate?
2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate has a molecular weight of 331.76 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-aminophenyl)-2-chloropurin-9-yl]ethyl acetate is sourced from PubChem (CID 58285303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).