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

C20H25N6O4- — CID 23158561

IUPAC2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)[O-])c3)c2n1
InChIInChI=1S/C20H26N6O4/c1-3-4-10-30-19-24-17(21)16-18(25-19)26(20(23-16)29-2)9-8-22-14-7-5-6-13(11-14)12-15(27)28/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,27,28)(H2,21,24,25)/p-1
InChIKeyREXTVOBLUULRFC-UHFFFAOYSA-M
MW413.46 g/mol
LogP1.00
Rot. Bonds11

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

2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate (PubChem CID 23158561) has the molecular formula C20H25N6O4- and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate.

Molecular Properties

Compound Name2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
PubChem CID23158561
Molecular FormulaC20H25N6O4-
Molecular Weight413.46 g/mol
Exact Mass413.19
IUPAC Name2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
SMILESCCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)[O-])c3)c2n1
InChIInChI=1S/C20H26N6O4/c1-3-4-10-30-19-24-17(21)16-18(25-19)26(20(23-16)29-2)9-8-22-14-7-5-6-13(11-14)12-15(27)28/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,27,28)(H2,21,24,25)/p-1
InChIKeyREXTVOBLUULRFC-UHFFFAOYSA-M
XLogP1.00
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.00
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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Related Compounds

methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
CID 67389795
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
methyl 2-[3-[2-[3-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]piperidin-1-yl]propyl-methylamino]ethoxy]phenyl]acetate
CID 59830216

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The IUPAC name of 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate (CID 23158561) is 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate.
What is the SMILES notation for 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The canonical SMILES for 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate is CCCCOc1nc(N)c2nc(OC)n(CCNc3cccc(CC(=O)[O-])c3)c2n1.
What is the InChIKey of 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
The InChIKey is REXTVOBLUULRFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N6O4/c1-3-4-10-30-19-24-17(21)16-18(25-19)26(20(23-16)29-2)9-8-22-14-7-5-6-13(11-14)12-15(27)28/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,27,28)(H2,21,24,25)/p-1.
What are the key properties of 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate?
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate has a molecular weight of 413.46 g/mol, XLogP of 1.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate is sourced from PubChem (CID 23158561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).