methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate

C21H20N6O4 — CID 150552575

IUPACmethyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCN)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H20N6O4/c1-30-15-6-4-3-5-14(15)27-19-16(24-21(27)29)18(23-11-22)25-17(26-19)12-7-9-13(10-8-12)20(28)31-2/h3-10H,11,22H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyIIEMQXGXAFZQIH-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.90
Rot. Bonds6

About methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate

methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate (PubChem CID 150552575) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate
PubChem CID150552575
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCN)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C21H20N6O4/c1-30-15-6-4-3-5-14(15)27-19-16(24-21(27)29)18(23-11-22)25-17(26-19)12-7-9-13(10-8-12)20(28)31-2/h3-10H,11,22H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyIIEMQXGXAFZQIH-UHFFFAOYSA-N
XLogP1.90
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate (CID 150552575) is methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(NCN)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate?
The InChIKey is IIEMQXGXAFZQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-30-15-6-4-3-5-14(15)27-19-16(24-21(27)29)18(23-11-22)25-17(26-19)12-7-9-13(10-8-12)20(28)31-2/h3-10H,11,22H2,1-2H3,(H,24,29)(H,23,25,26).
What are the key properties of methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate?
methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate has a molecular weight of 420.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(aminomethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]benzoate is sourced from PubChem (CID 150552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).