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

C31H32N8O2 — CID 162676634

IUPACN-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C31H32N8O2/c32-25-12-6-7-13-26(25)36-30(40)22-16-14-21(15-17-22)18-41-20-34-31-37-28(35-23-8-2-1-3-9-23)27-29(38-31)39(19-33-27)24-10-4-5-11-24/h1-3,6-9,12-17,19,24H,4-5,10-11,18,20,32H2,(H,36,40)(H2,34,35,37,38)
InChIKeySLMDLZZQDQKLBX-UHFFFAOYSA-N
MW548.65 g/mol
LogP6.11
Rot. Bonds10

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

N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide (PubChem CID 162676634) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide
PubChem CID162676634
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC NameN-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C31H32N8O2/c32-25-12-6-7-13-26(25)36-30(40)22-16-14-21(15-17-22)18-41-20-34-31-37-28(35-23-8-2-1-3-9-23)27-29(38-31)39(19-33-27)24-10-4-5-11-24/h1-3,6-9,12-17,19,24H,4-5,10-11,18,20,32H2,(H,36,40)(H2,34,35,37,38)
InChIKeySLMDLZZQDQKLBX-UHFFFAOYSA-N
XLogP6.11
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.11
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

N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 10296337
N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
CID 163215934
Hdac-IN-37
CID 163215936
N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
CID 163215942
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
N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide
CID 44523551
Methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
CID 44570257
Methyl 4-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoate
CID 118723476
N-(2-aminophenyl)-4-[[(9-butan-2-yl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 162669291

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide (CID 162676634) is N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide?
The InChIKey is SLMDLZZQDQKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c32-25-12-6-7-13-26(25)36-30(40)22-16-14-21(15-17-22)18-41-20-34-31-37-28(35-23-8-2-1-3-9-23)27-29(38-31)39(19-33-27)24-10-4-5-11-24/h1-3,6-9,12-17,19,24H,4-5,10-11,18,20,32H2,(H,36,40)(H2,34,35,37,38).
What are the key properties of N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide?
N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide has a molecular weight of 548.65 g/mol, XLogP of 6.11, 10 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-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide is sourced from PubChem (CID 162676634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).