N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one

C32H31Br2ClN12O8 — CID 157229665

IUPACN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one
SMILESCC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C16H15BrN6O4.C13H11BrN6O3.C3H5ClO/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11;1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;1-3(5)2-4/h3-5,8H,6-7H2,1-2H3,(H,19,20,25);2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);2H2,1H3
InChIKeyATYLARJWQJKASI-UHFFFAOYSA-N
MW906.94 g/mol
LogP1.32
Rot. Bonds9

About N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one

N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one (PubChem CID 157229665) has the molecular formula C32H31Br2ClN12O8 and a molecular weight of 906.94 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one
PubChem CID157229665
Molecular FormulaC32H31Br2ClN12O8
Molecular Weight906.94 g/mol
Exact Mass904.04
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one
SMILESCC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C16H15BrN6O4.C13H11BrN6O3.C3H5ClO/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11;1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;1-3(5)2-4/h3-5,8H,6-7H2,1-2H3,(H,19,20,25);2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);2H2,1H3
InChIKeyATYLARJWQJKASI-UHFFFAOYSA-N
XLogP1.32
TPSA252.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.94
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one with MolForge

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Related Compounds

1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 157300840
1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
CID 161472081
N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961044
N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
CID 118961050
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
CID 118961088
N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide
CID 118961145
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961365
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-(methylidene-lambda3-bromanyl)-2-pyridinyl]acetamide
CID 145049252
2-[3,8-dimethyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-(6-methylbromanuidyl-2-pyridinyl)acetamide
CID 147521997
N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide;1,6-dimethyl-3-(pyridin-2-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;molecular hydrogen
CID 158391033
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;(4-chlorophenyl)boronic acid;N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
CID 158798541
6-bromopyridin-2-amine;N-(6-bromo-2-pyridinyl)-2-chloroacetamide;N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;2-chloroacetyl chloride;1-chloropropan-2-one;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159307205

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one (CID 157229665) is N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one is CC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one?
The InChIKey is ATYLARJWQJKASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O4.C13H11BrN6O3.C3H5ClO/c1-9(24)6-23-15(26)13-14(21(2)16(23)27)18-8-22(13)7-12(25)20-11-5-3-4-10(17)19-11;1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8;1-3(5)2-4/h3-5,8H,6-7H2,1-2H3,(H,19,20,25);2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23);2H2,1H3.
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one?
N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one has a molecular weight of 906.94 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide;N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide;1-chloropropan-2-one is sourced from PubChem (CID 157229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).