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

C19H24N6O3 — CID 58551985

IUPACmethyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNCCn2c(OC)nc3c(N)nc(C)nc32)c1
InChIInChI=1S/C19H24N6O3/c1-12-22-17(20)16-18(23-12)25(19(24-16)28-3)8-7-21-11-14-6-4-5-13(9-14)10-15(26)27-2/h4-6,9,21H,7-8,10-11H2,1-3H3,(H2,20,22,23)
InChIKeyDVDKSUBVUCDBKS-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.23
Rot. Bonds8

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

methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate (PubChem CID 58551985) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
PubChem CID58551985
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Namemethyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNCCn2c(OC)nc3c(N)nc(C)nc32)c1
InChIInChI=1S/C19H24N6O3/c1-12-22-17(20)16-18(23-12)25(19(24-16)28-3)8-7-21-11-14-6-4-5-13(9-14)10-15(26)27-2/h4-6,9,21H,7-8,10-11H2,1-3H3,(H2,20,22,23)
InChIKeyDVDKSUBVUCDBKS-UHFFFAOYSA-N
XLogP1.23
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethyl]isoindole-1,3-dione
CID 58552054
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
CID 58551931
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
CID 58551966
methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
CID 58551980
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
methyl 2-[3-[6-amino-8-bromo-2-(butylamino)purin-9-yl]phenyl]acetate
CID 160822756
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate (CID 58551985) is methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNCCn2c(OC)nc3c(N)nc(C)nc32)c1.
What is the InChIKey of methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate?
The InChIKey is DVDKSUBVUCDBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12-22-17(20)16-18(23-12)25(19(24-16)28-3)8-7-21-11-14-6-4-5-13(9-14)10-15(26)27-2/h4-6,9,21H,7-8,10-11H2,1-3H3,(H2,20,22,23).
What are the key properties of methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate?
methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate has a molecular weight of 384.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 58551985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).