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

C20H18BrN7O4 — CID 118961204

IUPACN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H18BrN7O4/c1-26-18-17(19(31)28(20(26)32)9-12-5-2-3-8-22-12)27(15(11-29)25-18)10-16(30)24-14-7-4-6-13(21)23-14/h2-8,29H,9-11H2,1H3,(H,23,24,30)
InChIKeyONBOCPPNXPXQLZ-UHFFFAOYSA-N
MW500.31 g/mol
LogP0.63
Rot. Bonds6

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

N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961204) has the molecular formula C20H18BrN7O4 and a molecular weight of 500.31 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961204
Molecular FormulaC20H18BrN7O4
Molecular Weight500.31 g/mol
Exact Mass499.06
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H18BrN7O4/c1-26-18-17(19(31)28(20(26)32)9-12-5-2-3-8-22-12)27(15(11-29)25-18)10-16(30)24-14-7-4-6-13(21)23-14/h2-8,29H,9-11H2,1H3,(H,23,24,30)
InChIKeyONBOCPPNXPXQLZ-UHFFFAOYSA-N
XLogP0.63
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide 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 N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961204) is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is ONBOCPPNXPXQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O4/c1-26-18-17(19(31)28(20(26)32)9-12-5-2-3-8-22-12)27(15(11-29)25-18)10-16(30)24-14-7-4-6-13(21)23-14/h2-8,29H,9-11H2,1H3,(H,23,24,30).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 500.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).