N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

C20H18BrN7O3 — CID 118961044

IUPACN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H18BrN7O3/c1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13/h3-9H,10-11H2,1-2H3,(H,24,25,29)
InChIKeyCQAOHMWGRJCJSH-UHFFFAOYSA-N
MW484.31 g/mol
LogP1.44
Rot. Bonds5

About N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961044) has the molecular formula C20H18BrN7O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961044
Molecular FormulaC20H18BrN7O3
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H18BrN7O3/c1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13/h3-9H,10-11H2,1-2H3,(H,24,25,29)
InChIKeyCQAOHMWGRJCJSH-UHFFFAOYSA-N
XLogP1.44
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961044) is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is CQAOHMWGRJCJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O3/c1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13/h3-9H,10-11H2,1-2H3,(H,24,25,29).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 484.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).