N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide

C31H31ClN8O2 — CID 162662377

IUPACN-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3cccc(Cl)c3)c3ncn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C31H31ClN8O2/c32-22-6-5-7-23(16-22)36-28-27-29(40(18-34-27)24-8-1-2-9-24)39-31(38-28)35-19-42-17-20-12-14-21(15-13-20)30(41)37-26-11-4-3-10-25(26)33/h3-7,10-16,18,24H,1-2,8-9,17,19,33H2,(H,37,41)(H2,35,36,38,39)
InChIKeyGEZBIVIMESITCD-UHFFFAOYSA-N
MW583.10 g/mol
LogP6.76
Rot. Bonds10

About N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide

N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide (PubChem CID 162662377) has the molecular formula C31H31ClN8O2 and a molecular weight of 583.10 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide
PubChem CID162662377
Molecular FormulaC31H31ClN8O2
Molecular Weight583.10 g/mol
Exact Mass582.23
IUPAC NameN-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3cccc(Cl)c3)c3ncn(C4CCCC4)c3n2)cc1
InChIInChI=1S/C31H31ClN8O2/c32-22-6-5-7-23(16-22)36-28-27-29(40(18-34-27)24-8-1-2-9-24)39-31(38-28)35-19-42-17-20-12-14-21(15-13-20)30(41)37-26-11-4-3-10-25(26)33/h3-7,10-16,18,24H,1-2,8-9,17,19,33H2,(H,37,41)(H2,35,36,38,39)
InChIKeyGEZBIVIMESITCD-UHFFFAOYSA-N
XLogP6.76
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 56.76
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-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 20786062
2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide
CID 157235463
4-[2-[[6-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]ethylcarbamoyl]benzenesulfonyl fluoride
CID 91273846
N-(2-aminophenyl)-4-[(6-chloro-2-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 10159021
9-cyclopentyl-6-N-(4-phenylphenyl)purine-2,6-diamine
CID 57147797
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
CID 117089119
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide (CID 162662377) is N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(COCNc2nc(Nc3cccc(Cl)c3)c3ncn(C4CCCC4)c3n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide?
The InChIKey is GEZBIVIMESITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O2/c32-22-6-5-7-23(16-22)36-28-27-29(40(18-34-27)24-8-1-2-9-24)39-31(38-28)35-19-42-17-20-12-14-21(15-13-20)30(41)37-26-11-4-3-10-25(26)33/h3-7,10-16,18,24H,1-2,8-9,17,19,33H2,(H,37,41)(H2,35,36,38,39).
What are the key properties of N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide?
N-(2-aminophenyl)-4-[[[6-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide has a molecular weight of 583.10 g/mol, XLogP of 6.76, 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-(3-chloroanilino)-9-cyclopentylpurin-2-yl]amino]methoxymethyl]benzamide is sourced from PubChem (CID 162662377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).