3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione

C40H48BrCl2N9O4 — CID 158581947

IUPAC3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCBr)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCN2CCCC2)n1C
InChIInChI=1S/C22H28ClN5O2.C18H20BrClN4O2/c1-3-18-24-20-19(25(18)2)21(29)28(15-16-7-9-17(23)10-8-16)22(30)27(20)14-6-13-26-11-4-5-12-26;1-3-14-21-16-15(22(14)2)17(25)24(18(26)23(16)10-4-9-19)11-12-5-7-13(20)8-6-12/h7-10H,3-6,11-15H2,1-2H3;5-8H,3-4,9-11H2,1-2H3
InChIKeyHTIXYHXWUMGRBT-UHFFFAOYSA-N
MW869.69 g/mol
LogP5.59
Rot. Bonds13

About 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione

3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione (PubChem CID 158581947) has the molecular formula C40H48BrCl2N9O4 and a molecular weight of 869.69 g/mol. Its IUPAC name is 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione
PubChem CID158581947
Molecular FormulaC40H48BrCl2N9O4
Molecular Weight869.69 g/mol
Exact Mass867.24
IUPAC Name3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCBr)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCN2CCCC2)n1C
InChIInChI=1S/C22H28ClN5O2.C18H20BrClN4O2/c1-3-18-24-20-19(25(18)2)21(29)28(15-16-7-9-17(23)10-8-16)22(30)27(20)14-6-13-26-11-4-5-12-26;1-3-14-21-16-15(22(14)2)17(25)24(18(26)23(16)10-4-9-19)11-12-5-7-13(20)8-6-12/h7-10H,3-6,11-15H2,1-2H3;5-8H,3-4,9-11H2,1-2H3
InChIKeyHTIXYHXWUMGRBT-UHFFFAOYSA-N
XLogP5.59
TPSA126.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.69
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione?
The IUPAC name of 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione (CID 158581947) is 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione?
The canonical SMILES for 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione is CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCBr)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CCCN2CCCC2)n1C.
What is the InChIKey of 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione?
The InChIKey is HTIXYHXWUMGRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.C18H20BrClN4O2/c1-3-18-24-20-19(25(18)2)21(29)28(15-16-7-9-17(23)10-8-16)22(30)27(20)14-6-13-26-11-4-5-12-26;1-3-14-21-16-15(22(14)2)17(25)24(18(26)23(16)10-4-9-19)11-12-5-7-13(20)8-6-12/h7-10H,3-6,11-15H2,1-2H3;5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione?
3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione has a molecular weight of 869.69 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione is sourced from PubChem (CID 158581947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).