4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide

C43H37N15O4 — CID 167011162

IUPAC4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
SMILESNc1ncnc2c1ncn2CCC(=O)Nc1ccc(C(=O)Nc2ccc(/C=N/c3ccc(NC(=O)c4ccc(NC(=O)CCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H37N15O4/c44-38-36-40(49-22-47-38)57(24-51-36)19-17-34(59)53-30-9-3-27(4-10-30)42(61)55-32-7-1-26(2-8-32)21-46-29-13-15-33(16-14-29)56-43(62)28-5-11-31(12-6-28)54-35(60)18-20-58-25-52-37-39(45)48-23-50-41(37)58/h1-16,21-25H,17-20H2,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H2,44,47,49)(H2,45,48,50)/b46-21+
InChIKeyRKKXUKZFTCFCIZ-WIUAYCEJSA-N
MW827.87 g/mol
LogP5.44
Rot. Bonds14

About 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide

4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide (PubChem CID 167011162) has the molecular formula C43H37N15O4 and a molecular weight of 827.87 g/mol. Its IUPAC name is 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
PubChem CID167011162
Molecular FormulaC43H37N15O4
Molecular Weight827.87 g/mol
Exact Mass827.32
IUPAC Name4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
SMILESNc1ncnc2c1ncn2CCC(=O)Nc1ccc(C(=O)Nc2ccc(/C=N/c3ccc(NC(=O)c4ccc(NC(=O)CCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H37N15O4/c44-38-36-40(49-22-47-38)57(24-51-36)19-17-34(59)53-30-9-3-27(4-10-30)42(61)55-32-7-1-26(2-8-32)21-46-29-13-15-33(16-14-29)56-43(62)28-5-11-31(12-6-28)54-35(60)18-20-58-25-52-37-39(45)48-23-50-41(37)58/h1-16,21-25H,17-20H2,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H2,44,47,49)(H2,45,48,50)/b46-21+
InChIKeyRKKXUKZFTCFCIZ-WIUAYCEJSA-N
XLogP5.44
TPSA268.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500827.87
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-N-(4-bromophenyl)acetamide
CID 62664724
N-[2-(6-aminopurin-9-yl)ethyl]-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzamide
CID 146146001
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one
CID 165013453
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 11597103
4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135609066
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide?
The IUPAC name of 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide (CID 167011162) is 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide.
What is the SMILES notation for 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide?
The canonical SMILES for 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide is Nc1ncnc2c1ncn2CCC(=O)Nc1ccc(C(=O)Nc2ccc(/C=N/c3ccc(NC(=O)c4ccc(NC(=O)CCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide?
The InChIKey is RKKXUKZFTCFCIZ-WIUAYCEJSA-N. The full InChI is InChI=1S/C43H37N15O4/c44-38-36-40(49-22-47-38)57(24-51-36)19-17-34(59)53-30-9-3-27(4-10-30)42(61)55-32-7-1-26(2-8-32)21-46-29-13-15-33(16-14-29)56-43(62)28-5-11-31(12-6-28)54-35(60)18-20-58-25-52-37-39(45)48-23-50-41(37)58/h1-16,21-25H,17-20H2,(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H2,44,47,49)(H2,45,48,50)/b46-21+.
What are the key properties of 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide?
4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide has a molecular weight of 827.87 g/mol, XLogP of 5.44, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide is sourced from PubChem (CID 167011162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).