methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate

C21H28N6O4 — CID 58551943

IUPACmethyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C21H28N6O4/c1-4-5-11-31-20-25-18(22)17-19(26-20)27(21(24-17)30-3)10-9-23-15-8-6-7-14(12-15)13-16(28)29-2/h6-8,12,23H,4-5,9-11,13H2,1-3H3,(H2,22,25,26)
InChIKeyJUSDKJSGAFTICM-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.42
Rot. Bonds11

About methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate

methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate (PubChem CID 58551943) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
PubChem CID58551943
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Namemethyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C21H28N6O4/c1-4-5-11-31-20-25-18(22)17-19(26-20)27(21(24-17)30-3)10-9-23-15-8-6-7-14(12-15)13-16(28)29-2/h6-8,12,23H,4-5,9-11,13H2,1-3H3,(H2,22,25,26)
InChIKeyJUSDKJSGAFTICM-UHFFFAOYSA-N
XLogP2.42
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate (CID 58551943) is methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate is CCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The InChIKey is JUSDKJSGAFTICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-4-5-11-31-20-25-18(22)17-19(26-20)27(21(24-17)30-3)10-9-23-15-8-6-7-14(12-15)13-16(28)29-2/h6-8,12,23H,4-5,9-11,13H2,1-3H3,(H2,22,25,26).
What are the key properties of methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate has a molecular weight of 428.49 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate is sourced from PubChem (CID 58551943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).