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

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Related Compounds

9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
CID 57474700
9-(2,3-dimethoxyphenyl)-2-(4-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135787636
N-[2-(2-chloro-3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purin-6-yl]formamide
CID 174956253
5-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-6-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 130340370
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934
9-(2,4-dimethoxyphenyl)-8-oxo-2-(4-phenylmethoxyphenyl)-7H-purine-6-carboxamide
CID 16822606

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).