butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate

C28H41N7O4 — CID 59830178

IUPACbutyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
SMILESCCCCOC(=O)Cc1cccc(N2CCN(CCn3c(OC)nc4c(N)nc(OCCCC)nc43)CC2)c1
InChIInChI=1S/C28H41N7O4/c1-4-6-17-38-23(36)20-21-9-8-10-22(19-21)34-14-11-33(12-15-34)13-16-35-26-24(30-28(35)37-3)25(29)31-27(32-26)39-18-7-5-2/h8-10,19H,4-7,11-18,20H2,1-3H3,(H2,29,31,32)
InChIKeyOFEQLSFYECCEIZ-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.30
Rot. Bonds14

About butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate

butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate (PubChem CID 59830178) has the molecular formula C28H41N7O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
PubChem CID59830178
Molecular FormulaC28H41N7O4
Molecular Weight539.68 g/mol
Exact Mass539.32
IUPAC Namebutyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
SMILESCCCCOC(=O)Cc1cccc(N2CCN(CCn3c(OC)nc4c(N)nc(OCCCC)nc43)CC2)c1
InChIInChI=1S/C28H41N7O4/c1-4-6-17-38-23(36)20-21-9-8-10-22(19-21)34-14-11-33(12-15-34)13-16-35-26-24(30-28(35)37-3)25(29)31-27(32-26)39-18-7-5-2/h8-10,19H,4-7,11-18,20H2,1-3H3,(H2,29,31,32)
InChIKeyOFEQLSFYECCEIZ-UHFFFAOYSA-N
XLogP3.30
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
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
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
CID 143428635
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate?
The IUPAC name of butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate (CID 59830178) is butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate.
What is the SMILES notation for butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate?
The canonical SMILES for butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate is CCCCOC(=O)Cc1cccc(N2CCN(CCn3c(OC)nc4c(N)nc(OCCCC)nc43)CC2)c1.
What is the InChIKey of butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate?
The InChIKey is OFEQLSFYECCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O4/c1-4-6-17-38-23(36)20-21-9-8-10-22(19-21)34-14-11-33(12-15-34)13-16-35-26-24(30-28(35)37-3)25(29)31-27(32-26)39-18-7-5-2/h8-10,19H,4-7,11-18,20H2,1-3H3,(H2,29,31,32).
What are the key properties of butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate?
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate has a molecular weight of 539.68 g/mol, XLogP of 3.30, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 59830178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).