[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate

C22H20ClN5O4 — CID 72725667

IUPAC[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2cc(CCCn3cnc4c(Cl)nc(N)nc43)ccc12
InChIInChI=1S/C22H20ClN5O4/c1-12(29)31-17-7-8-18(32-13(2)30)16-10-14(5-6-15(16)17)4-3-9-28-11-25-19-20(23)26-22(24)27-21(19)28/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,26,27)
InChIKeyUIZHYHPMKNMYJE-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.70
Rot. Bonds6

About [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate

[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate (PubChem CID 72725667) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate
PubChem CID72725667
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2cc(CCCn3cnc4c(Cl)nc(N)nc43)ccc12
InChIInChI=1S/C22H20ClN5O4/c1-12(29)31-17-7-8-18(32-13(2)30)16-10-14(5-6-15(16)17)4-3-9-28-11-25-19-20(23)26-22(24)27-21(19)28/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,26,27)
InChIKeyUIZHYHPMKNMYJE-UHFFFAOYSA-N
XLogP3.70
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate (CID 72725667) is [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(OC(C)=O)c2cc(CCCn3cnc4c(Cl)nc(N)nc43)ccc12.
What is the InChIKey of [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate?
The InChIKey is UIZHYHPMKNMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-12(29)31-17-7-8-18(32-13(2)30)16-10-14(5-6-15(16)17)4-3-9-28-11-25-19-20(23)26-22(24)27-21(19)28/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,26,27).
What are the key properties of [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate?
[4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate has a molecular weight of 453.89 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[3-(2-amino-6-chloropurin-9-yl)propyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 72725667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).