N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide

C23H22ClN5O — CID 22115473

IUPACN-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
SMILESCCCCc1nc(NC(=O)c2cccc(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H22ClN5O/c1-2-3-12-19-26-21(28-23(30)17-10-7-11-18(24)13-17)20-22(27-19)29(15-25-20)14-16-8-5-4-6-9-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,26,27,28,30)
InChIKeyWSZPDPRSRPKDQP-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.12
Rot. Bonds7

About N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide

N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide (PubChem CID 22115473) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide.

Molecular Properties

Compound NameN-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
PubChem CID22115473
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC NameN-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
SMILESCCCCc1nc(NC(=O)c2cccc(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C23H22ClN5O/c1-2-3-12-19-26-21(28-23(30)17-10-7-11-18(24)13-17)20-22(27-19)29(15-25-20)14-16-8-5-4-6-9-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,26,27,28,30)
InChIKeyWSZPDPRSRPKDQP-UHFFFAOYSA-N
XLogP5.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide
CID 22115403
N-(1-benzyl-5-cyanoimidazol-4-yl)-3-chlorobenzamide
CID 11724600
3-chloro-N-[1-[(3-chlorophenyl)methyl]-5-cyanoimidazol-4-yl]benzamide
CID 139986469
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
9-benzyl-2-pentylpurine
CID 54073118
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
3-chloro-N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)benzamide
CID 1265565
N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide
CID 15450790
(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
CID 166453691
N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
CID 163215946
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
3-chloro-N-[3-[(2-methylphenyl)methoxy]-2-pyridinyl]benzamide
CID 84558608

Frequently Asked Questions

What is the IUPAC name of N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide?
The IUPAC name of N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide (CID 22115473) is N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide.
What is the SMILES notation for N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide?
The canonical SMILES for N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide is CCCCc1nc(NC(=O)c2cccc(Cl)c2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide?
The InChIKey is WSZPDPRSRPKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-2-3-12-19-26-21(28-23(30)17-10-7-11-18(24)13-17)20-22(27-19)29(15-25-20)14-16-8-5-4-6-9-16/h4-11,13,15H,2-3,12,14H2,1H3,(H,26,27,28,30).
What are the key properties of N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide?
N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide has a molecular weight of 419.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide is sourced from PubChem (CID 22115473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).