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

C17H17BrN6O4 — CID 118961050

IUPACN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C17H17BrN6O4/c1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12/h4-6H,7-8H2,1-3H3,(H,20,21,26)
InChIKeyHXQRUMDZRWVPRQ-UHFFFAOYSA-N
MW449.27 g/mol
LogP0.59
Rot. Bonds5

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

N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (PubChem CID 118961050) has the molecular formula C17H17BrN6O4 and a molecular weight of 449.27 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
PubChem CID118961050
Molecular FormulaC17H17BrN6O4
Molecular Weight449.27 g/mol
Exact Mass448.05
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C17H17BrN6O4/c1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12/h4-6H,7-8H2,1-3H3,(H,20,21,26)
InChIKeyHXQRUMDZRWVPRQ-UHFFFAOYSA-N
XLogP0.59
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 50.59
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-(2-oxopropyl)purin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (CID 118961050) is N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is CC(=O)Cn1c(=O)c2c(nc(C)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The InChIKey is HXQRUMDZRWVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O4/c1-9(25)7-24-16(27)14-15(22(3)17(24)28)19-10(2)23(14)8-13(26)21-12-6-4-5-11(18)20-12/h4-6H,7-8H2,1-3H3,(H,20,21,26).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide has a molecular weight of 449.27 g/mol, XLogP of 0.59, 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-(2-oxopropyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).