N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide

C30H32N8O2 — CID 162677096

IUPACN-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide
SMILESCCCCn1cnc2c(Nc3ccccc3)nc(NCOCc3ccc(C(=O)Nc4ccccc4N)cc3)nc21
InChIInChI=1S/C30H32N8O2/c1-2-3-17-38-19-32-26-27(34-23-9-5-4-6-10-23)36-30(37-28(26)38)33-20-40-18-21-13-15-22(16-14-21)29(39)35-25-12-8-7-11-24(25)31/h4-16,19H,2-3,17-18,20,31H2,1H3,(H,35,39)(H2,33,34,36,37)
InChIKeyWKOCCPPKLDOYSW-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.79
Rot. Bonds12

About N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide

N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide (PubChem CID 162677096) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide
PubChem CID162677096
Molecular FormulaC30H32N8O2
Molecular Weight536.64 g/mol
Exact Mass536.26
IUPAC NameN-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide
SMILESCCCCn1cnc2c(Nc3ccccc3)nc(NCOCc3ccc(C(=O)Nc4ccccc4N)cc3)nc21
InChIInChI=1S/C30H32N8O2/c1-2-3-17-38-19-32-26-27(34-23-9-5-4-6-10-23)36-30(37-28(26)38)33-20-40-18-21-13-15-22(16-14-21)29(39)35-25-12-8-7-11-24(25)31/h4-16,19H,2-3,17-18,20,31H2,1H3,(H,35,39)(H2,33,34,36,37)
InChIKeyWKOCCPPKLDOYSW-UHFFFAOYSA-N
XLogP5.79
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
CID 10270750
4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 10296337
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US11141403, Example 36
CID 129276836
N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
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Hdac-IN-37
CID 163215936
N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
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N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
CID 163215944
N-(2-Pyridin-3-yl-1H-benzoimidazol-5-yl)-terephthalamic acid methyl ester
CID 3153966
methyl 4-{[(2-pyridin-4-yl-1H-benzimidazol-5-yl)amino]carbonyl}benzoate
CID 5207073

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide (CID 162677096) is N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide is CCCCn1cnc2c(Nc3ccccc3)nc(NCOCc3ccc(C(=O)Nc4ccccc4N)cc3)nc21.
What is the InChIKey of N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide?
The InChIKey is WKOCCPPKLDOYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-2-3-17-38-19-32-26-27(34-23-9-5-4-6-10-23)36-30(37-28(26)38)33-20-40-18-21-13-15-22(16-14-21)29(39)35-25-12-8-7-11-24(25)31/h4-16,19H,2-3,17-18,20,31H2,1H3,(H,35,39)(H2,33,34,36,37).
What are the key properties of N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide?
N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide has a molecular weight of 536.64 g/mol, XLogP of 5.79, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(6-anilino-9-butylpurin-2-yl)amino]methoxymethyl]benzamide is sourced from PubChem (CID 162677096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).