N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide

C26H28ClN5O3 — CID 59405193

IUPACN-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
SMILESCCCCCn1c(=O)n(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C26H28ClN5O3/c1-2-3-7-16-31-22-21(29-25(27)30-22)24(34)32(26(31)35)17-8-15-28-23(33)20-13-11-19(12-14-20)18-9-5-4-6-10-18/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,28,33)(H,29,30)
InChIKeyINLARTBSSKEJIY-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.22
Rot. Bonds10

About N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide

N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide (PubChem CID 59405193) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
PubChem CID59405193
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
SMILESCCCCCn1c(=O)n(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C26H28ClN5O3/c1-2-3-7-16-31-22-21(29-25(27)30-22)24(34)32(26(31)35)17-8-15-28-23(33)20-13-11-19(12-14-20)18-9-5-4-6-10-18/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,28,33)(H,29,30)
InChIKeyINLARTBSSKEJIY-UHFFFAOYSA-N
XLogP4.22
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide 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

2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
CID 59395645
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl-[2-(2-fluorophenyl)ethyl]carbamic acid
CID 68518919
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
CID 59405495
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
N-butyl-4-phenylbenzamide
CID 3637649
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389

Frequently Asked Questions

What is the IUPAC name of N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide?
The IUPAC name of N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide (CID 59405193) is N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide is CCCCCn1c(=O)n(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide?
The InChIKey is INLARTBSSKEJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-2-3-7-16-31-22-21(29-25(27)30-22)24(34)32(26(31)35)17-8-15-28-23(33)20-13-11-19(12-14-20)18-9-5-4-6-10-18/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,28,33)(H,29,30).
What are the key properties of N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide?
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide has a molecular weight of 494.00 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide is sourced from PubChem (CID 59405193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).