1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

C20H23BrN6O3 — CID 662802

IUPAC1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C20H23BrN6O3/c1-24-15-17(23-19(24)26-9-7-13(8-10-26)16(22)28)25(2)20(30)27(18(15)29)11-12-3-5-14(21)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,22,28)
InChIKeyIXURMVMLLAIBJT-UHFFFAOYSA-N
MW475.35 g/mol
LogP0.95
Rot. Bonds4

About 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (PubChem CID 662802) has the molecular formula C20H23BrN6O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
PubChem CID662802
Molecular FormulaC20H23BrN6O3
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C20H23BrN6O3/c1-24-15-17(23-19(24)26-9-7-13(8-10-26)16(22)28)25(2)20(30)27(18(15)29)11-12-3-5-14(21)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,22,28)
InChIKeyIXURMVMLLAIBJT-UHFFFAOYSA-N
XLogP0.95
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide 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 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (CID 662802) is 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The InChIKey is IXURMVMLLAIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O3/c1-24-15-17(23-19(24)26-9-7-13(8-10-26)16(22)28)25(2)20(30)27(18(15)29)11-12-3-5-14(21)6-4-12/h3-6,13H,7-11H2,1-2H3,(H2,22,28).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide has a molecular weight of 475.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 662802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).