2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one

C16H16ClN5O2 — CID 122186780

IUPAC2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one
SMILESCCOCC(C(=O)c1ccc(Cl)cc1)n1cnc2ncnc(N)c21
InChIInChI=1S/C16H16ClN5O2/c1-2-24-7-12(14(23)10-3-5-11(17)6-4-10)22-9-21-16-13(22)15(18)19-8-20-16/h3-6,8-9,12H,2,7H2,1H3,(H2,18,19,20)
InChIKeyKUAQQWXZBQXKEU-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.52
Rot. Bonds6

About 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one

2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one (PubChem CID 122186780) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one
PubChem CID122186780
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one
SMILESCCOCC(C(=O)c1ccc(Cl)cc1)n1cnc2ncnc(N)c21
InChIInChI=1S/C16H16ClN5O2/c1-2-24-7-12(14(23)10-3-5-11(17)6-4-10)22-9-21-16-13(22)15(18)19-8-20-16/h3-6,8-9,12H,2,7H2,1H3,(H2,18,19,20)
InChIKeyKUAQQWXZBQXKEU-UHFFFAOYSA-N
XLogP2.52
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The IUPAC name of 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one (CID 122186780) is 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one.
What is the SMILES notation for 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The canonical SMILES for 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one is CCOCC(C(=O)c1ccc(Cl)cc1)n1cnc2ncnc(N)c21.
What is the InChIKey of 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one?
The InChIKey is KUAQQWXZBQXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-2-24-7-12(14(23)10-3-5-11(17)6-4-10)22-9-21-16-13(22)15(18)19-8-20-16/h3-6,8-9,12H,2,7H2,1H3,(H2,18,19,20).
What are the key properties of 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one?
2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one has a molecular weight of 345.79 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-7-yl)-1-(4-chlorophenyl)-3-ethoxypropan-1-one is sourced from PubChem (CID 122186780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).