ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate

C20H17N7O4 — CID 10295556

IUPACethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H17N7O4/c1-2-31-19(28)12-6-8-13(9-7-12)23-18-16-17(22-11-21-16)25-20(26-18)24-14-4-3-5-15(10-14)27(29)30/h3-11H,2H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyMDDKFZQJTLXCDB-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.92
Rot. Bonds7

About ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate

ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate (PubChem CID 10295556) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
PubChem CID10295556
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H17N7O4/c1-2-31-19(28)12-6-8-13(9-7-12)23-18-16-17(22-11-21-16)25-20(26-18)24-14-4-3-5-15(10-14)27(29)30/h3-11H,2H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyMDDKFZQJTLXCDB-UHFFFAOYSA-N
XLogP3.92
TPSA147.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
N-(3-methoxyphenyl)-2-nitro-7H-purin-6-amine
CID 25169481
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate (CID 10295556) is ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc3nc[nH]c23)cc1.
What is the InChIKey of ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate?
The InChIKey is MDDKFZQJTLXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O4/c1-2-31-19(28)12-6-8-13(9-7-12)23-18-16-17(22-11-21-16)25-20(26-18)24-14-4-3-5-15(10-14)27(29)30/h3-11H,2H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate?
ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate has a molecular weight of 419.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-nitroanilino)-7H-purin-6-yl]amino]benzoate is sourced from PubChem (CID 10295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).